Molecule SMILES: COC12CC1C(=O)C2C
Rotational constants A, B, C (GHz): 2.80284, 1.29571, 1.06881
Dipole moment mu (Debye): 3.6344
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1188.5602
Zero-point vibrational energy (Hartree): 0.156997
Internal energy at 0 K (Hartree): -423.006147
Internal energy at 298.15 K (Hartree): -422.996889
Enthalpy at 298.15 K (Hartree): -422.995945
Free energy at 298.15 K (Hartree): -423.040316
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1849.1780341951
Atomization energy at 298.15 K (kcal/mol): -1860.2554505721
Atomization enthalpy at 298.15 K (kcal/mol): -1870.92435859
Atomization free energy at 298.15 K (kcal/mol): -1721.108467367