Molecule SMILES: COC1CC(=O)C1
Rotational constants A, B, C (GHz): 8.2862, 1.51186, 1.35316
Dipole moment mu (Debye): 2.968
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 872.3949
Zero-point vibrational energy (Hartree): 0.123071
Internal energy at 0 K (Hartree): -345.650105
Internal energy at 298.15 K (Hartree): -345.642843
Enthalpy at 298.15 K (Hartree): -345.641899
Free energy at 298.15 K (Hartree): -345.681734
Heat capacity at 298.15 K (cal/mol K): 25.861
Atomization energy at 0 K (kcal/mol): -1433.797196627
Atomization energy at 298.15 K (kcal/mol): -1442.571654974
Atomization enthalpy at 298.15 K (kcal/mol): -1450.86983399
Atomization free energy at 298.15 K (kcal/mol): -1335.758955521