Molecule SMILES: CC1=CC2CC2(C1)C=O
Rotational constants A, B, C (GHz): 4.04402, 1.09691, 0.9742
Dipole moment mu (Debye): 3.1956
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1252.7715
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -385.913175
Internal energy at 298.15 K (Hartree): -385.904758
Enthalpy at 298.15 K (Hartree): -385.903814
Free energy at 298.15 K (Hartree): -385.946021
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1927.5131202101
Atomization energy at 298.15 K (kcal/mol): -1939.1188991651
Atomization enthalpy at 298.15 K (kcal/mol): -1949.787807183
Atomization free energy at 298.15 K (kcal/mol): -1798.869382647