Molecule SMILES: O=CC1(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.18629, 1.87536, 1.18776
Dipole moment mu (Debye): 2.7825
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1039.574
Zero-point vibrational energy (Hartree): 0.134698
Internal energy at 0 K (Hartree): -421.779047
Internal energy at 298.15 K (Hartree): -421.771066
Enthalpy at 298.15 K (Hartree): -421.770122
Free energy at 298.15 K (Hartree): -421.811969
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1707.013360209
Atomization energy at 298.15 K (kcal/mol): -1717.115000091
Atomization enthalpy at 298.15 K (kcal/mol): -1726.597916099
Atomization free energy at 298.15 K (kcal/mol): -1591.53225143