Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method

Table 5

Lowest energy, HOMO-LUMO gap (frontier orbital energy gap) and dipole moment of lupeol and lupenone by (B3LYP/6-31G: PM3) methods.

Parameters	Lupeol	Lupenone
Energy (in au)	−0.1855	−0.1666
HOMO (in eV)	−9.10	−10.07
LUMO (in eV)	0.99	1.08
Frontier orbital energy gap (in eV)	10.09	11.15
Dipole moment (in Debye)	1.66	2.91