Molecule SMILES: CC1CC(=O)C=C1C=O
Rotational constants A, B, C (GHz): 3.07669, 1.19063, 0.91242
Dipole moment mu (Debye): 0.7352
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1240.0698
Zero-point vibrational energy (Hartree): 0.135059
Internal energy at 0 K (Hartree): -421.88037
Internal energy at 298.15 K (Hartree): -421.871799
Enthalpy at 298.15 K (Hartree): -421.870855
Free energy at 298.15 K (Hartree): -421.914208
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1770.5944546161
Atomization energy at 298.15 K (kcal/mol): -1780.325864188
Atomization enthalpy at 298.15 K (kcal/mol): -1789.808780196
Atomization free energy at 298.15 K (kcal/mol): -1655.688144081