Molecule SMILES: CCC1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.22506, 1.62613, 0.98388
Dipole moment mu (Debye): 1.4329
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0943
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1173.582
Zero-point vibrational energy (Hartree): 0.135502
Internal energy at 0 K (Hartree): -421.884489
Internal energy at 298.15 K (Hartree): -421.875988
Enthalpy at 298.15 K (Hartree): -421.875044
Free energy at 298.15 K (Hartree): -421.918245
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1773.179164187
Atomization energy at 298.15 K (kcal/mol): -1782.954499389
Atomization enthalpy at 298.15 K (kcal/mol): -1792.437415397
Atomization free energy at 298.15 K (kcal/mol): -1658.221397914