Molecule SMILES: O=C1C2CCC(C2)C1=O
Rotational constants A, B, C (GHz): 2.41439, 1.87655, 1.42045
Dipole moment mu (Debye): 4.6941
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 956.5976
Zero-point vibrational energy (Hartree): 0.138239
Internal energy at 0 K (Hartree): -421.872065
Internal energy at 298.15 K (Hartree): -421.864934
Enthalpy at 298.15 K (Hartree): -421.86399
Free energy at 298.15 K (Hartree): -421.903706
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1765.3829923711
Atomization energy at 298.15 K (kcal/mol): -1776.0180149031
Atomization enthalpy at 298.15 K (kcal/mol): -1785.500930911
Atomization free energy at 298.15 K (kcal/mol): -1649.098044563