Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione

Table 7

HOMO-LUMO gap (Frontier orbital energy gap) and Dipole Moment of 1,2-cyclobutanedione and cyclobutanone by (B3PW91)/6-31G (d p) methods.

Parameters	Cyclobutane 1,2 dione	Cyclobutanone
HOMO	−6.900	−6.709
LUMO	−3.077	−0.838
Energy gap	3.823	5.871
Dipole moment; (in debye)	4.831	3.603