Molecule SMILES: CC1CC=C(C=O)C1C
Rotational constants A, B, C (GHz): 2.91369, 1.20179, 0.94376
Dipole moment mu (Debye): 3.3104
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1297.8063
Zero-point vibrational energy (Hartree): 0.182162
Internal energy at 0 K (Hartree): -387.129288
Internal energy at 298.15 K (Hartree): -387.120081
Enthalpy at 298.15 K (Hartree): -387.119137
Free energy at 298.15 K (Hartree): -387.163054
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -2062.783352813
Atomization energy at 298.15 K (kcal/mol): -2075.6705051461
Atomization enthalpy at 298.15 K (kcal/mol): -2087.525405174
Atomization free energy at 298.15 K (kcal/mol): -1921.3459617581