Molecule SMILES: CC1C(CC1=O)C(C)=O
Rotational constants A, B, C (GHz): 2.84742, 1.11227, 0.90304
Dipole moment mu (Debye): 3.5222
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1324.4835
Zero-point vibrational energy (Hartree): 0.155991
Internal energy at 0 K (Hartree): -423.064027
Internal energy at 298.15 K (Hartree): -423.054221
Enthalpy at 298.15 K (Hartree): -423.053277
Free energy at 298.15 K (Hartree): -423.099958
Heat capacity at 298.15 K (cal/mol K): 34.775
Atomization energy at 0 K (kcal/mol): -1885.4982551151
Atomization energy at 298.15 K (kcal/mol): -1896.23179656
Atomization enthalpy at 298.15 K (kcal/mol): -1906.900704578
Atomization free energy at 298.15 K (kcal/mol): -1758.5343591451