Molecule SMILES: O=CC12CC1COCC2
Rotational constants A, B, C (GHz): 2.85043, 1.35131, 1.12613
Dipole moment mu (Debye): 3.0445
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1129.2643
Zero-point vibrational energy (Hartree): 0.160463
Internal energy at 0 K (Hartree): -423.030741
Internal energy at 298.15 K (Hartree): -423.02281
Enthalpy at 298.15 K (Hartree): -423.021866
Free energy at 298.15 K (Hartree): -423.063262
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1864.610990541
Atomization energy at 298.15 K (kcal/mol): -1876.5211113611
Atomization enthalpy at 298.15 K (kcal/mol): -1887.190019379
Atomization free energy at 298.15 K (kcal/mol): -1735.5072888811