Molecule SMILES: CC1CC(=O)C2CC2O1
Rotational constants A, B, C (GHz): 2.40121, 1.61141, 1.06874
Dipole moment mu (Debye): 2.116
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1144.3087
Zero-point vibrational energy (Hartree): 0.159446
Internal energy at 0 K (Hartree): -423.04251
Internal energy at 298.15 K (Hartree): -423.034351
Enthalpy at 298.15 K (Hartree): -423.033406
Free energy at 298.15 K (Hartree): -423.075173
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1871.9961439621
Atomization energy at 298.15 K (kcal/mol): -1883.7631927301
Atomization enthalpy at 298.15 K (kcal/mol): -1894.4314732391
Atomization free energy at 298.15 K (kcal/mol): -1742.98154858