Molecule SMILES: CC12CC=CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.46813, 1.65398, 1.1911
Dipole moment mu (Debye): 3.0601
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1061.5363
Zero-point vibrational energy (Hartree): 0.13409
Internal energy at 0 K (Hartree): -421.832578
Internal energy at 298.15 K (Hartree): -421.824354
Enthalpy at 298.15 K (Hartree): -421.82341
Free energy at 298.15 K (Hartree): -421.865217
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1740.6045444881
Atomization energy at 298.15 K (kcal/mol): -1750.5536996831
Atomization enthalpy at 298.15 K (kcal/mol): -1760.0366156911
Atomization free energy at 298.15 K (kcal/mol): -1624.945850662