Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Table 5

Lowest energy, HOMO-LUMO gap (frontier orbital energy gap), and dipole moment of Karanjin by B3LYP/6-311G (d, p) methods.

Parameters	Karanjin
Energy (in au)	−994.2536
HOMO (in eV)	−6.17377
LUMO (in eV)	−1.92332
Frontier orbital energy gap (in eV)	4.25045
Dipole moment (in Debye)	3.86