Molecule SMILES: O=COC1CCC1C=O
Rotational constants A, B, C (GHz): 2.34731, 1.1284, 0.82517
Dipole moment mu (Debye): 5.1986
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1359.0698
Zero-point vibrational energy (Hartree): 0.133869
Internal energy at 0 K (Hartree): -458.977922
Internal energy at 298.15 K (Hartree): -458.968938
Enthalpy at 298.15 K (Hartree): -458.967994
Free energy at 298.15 K (Hartree): -459.0133
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1695.1333598211
Atomization energy at 298.15 K (kcal/mol): -1704.604980667
Atomization enthalpy at 298.15 K (kcal/mol): -1714.087896675
Atomization free energy at 298.15 K (kcal/mol): -1580.9373894741