Molecule SMILES: CC12C=CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.5263, 1.96891, 1.55483
Dipole moment mu (Debye): 3.1585
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 920.1127
Zero-point vibrational energy (Hartree): 0.136269
Internal energy at 0 K (Hartree): -384.686935
Internal energy at 298.15 K (Hartree): -384.679651
Enthalpy at 298.15 K (Hartree): -384.678707
Free energy at 298.15 K (Hartree): -384.718301
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1785.8881039641
Atomization energy at 298.15 K (kcal/mol): -1796.4277451281
Atomization enthalpy at 298.15 K (kcal/mol): -1805.910661136
Atomization free energy at 298.15 K (kcal/mol): -1669.6866148531