Molecule SMILES: CC(=O)C1CC(C1)C=O
Rotational constants A, B, C (GHz): 3.84247, 0.90452, 0.80855
Dipole moment mu (Debye): 0.2109
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1429.6753
Zero-point vibrational energy (Hartree): 0.156694
Internal energy at 0 K (Hartree): -423.048699
Internal energy at 298.15 K (Hartree): -423.039097
Enthalpy at 298.15 K (Hartree): -423.038152
Free energy at 298.15 K (Hartree): -423.084919
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1875.8797971631
Atomization energy at 298.15 K (kcal/mol): -1886.7413504441
Atomization enthalpy at 298.15 K (kcal/mol): -1897.409630953
Atomization free energy at 298.15 K (kcal/mol): -1749.0972512941