Is there any relation between enthalpy, ionisation potential, internal energy and HOMO/LUMO?

I am dehydrogenating a molecule and I need to study the enthalpy of dehydrogenation. If I get any relation between above properties, then I can conclude something for my results.

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    $\begingroup$ See Koopmans' theorem for a relationship between ionization potential and the HOMO/LUMO gap. $\endgroup$ – Tyberius Jan 16 at 20:06
  • $\begingroup$ I want enthalpy and internal energy (ground state energy obtained from DFT code) into the equation. $\endgroup$ – astha Jan 16 at 20:09
  • $\begingroup$ Where are you stuck so far? Do you know the definitions of these terms individually? Do you have some guesses as to how these properties would be related? $\endgroup$ – Tyberius Jan 16 at 20:11
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    $\begingroup$ You could feel free to plot these properties and see if there is a relationship, but there isn't going to be a clean answer to your problem I fear. $\endgroup$ – Tristan Maxson Jan 18 at 15:55
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    $\begingroup$ Can you please provide some link that establish such relations. $\endgroup$ – astha Jan 22 at 11:05

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