Molecule SMILES: COC12CC(=O)C1C2C
Rotational constants A, B, C (GHz): 2.60999, 1.30555, 1.05684
Dipole moment mu (Debye): 3.776
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1204.0966
Zero-point vibrational energy (Hartree): 0.156896
Internal energy at 0 K (Hartree): -423.00611
Internal energy at 298.15 K (Hartree): -422.996895
Enthalpy at 298.15 K (Hartree): -422.995951
Free energy at 298.15 K (Hartree): -423.040228
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -1849.154816362
Atomization energy at 298.15 K (kcal/mol): -1860.2592156261
Atomization enthalpy at 298.15 K (kcal/mol): -1870.928123644
Atomization free energy at 298.15 K (kcal/mol): -1721.053246575