Molecule SMILES: CC1C(O)C(=O)C=C1C
Rotational constants A, B, C (GHz): 2.42695, 1.50259, 1.03919
Dipole moment mu (Debye): 3.7384
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1179.5717
Zero-point vibrational energy (Hartree): 0.158348
Internal energy at 0 K (Hartree): -423.072977
Internal energy at 298.15 K (Hartree): -423.063835
Enthalpy at 298.15 K (Hartree): -423.062891
Free energy at 298.15 K (Hartree): -423.106689
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -1891.114460665
Atomization energy at 298.15 K (kcal/mol): -1902.264668086
Atomization enthalpy at 298.15 K (kcal/mol): -1912.933576104
Atomization free energy at 298.15 K (kcal/mol): -1762.758122224