Molecule SMILES: COC1C(C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.15621, 1.33457, 1.06372
Dipole moment mu (Debye): 3.1524
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1269.2333
Zero-point vibrational energy (Hartree): 0.179197
Internal energy at 0 K (Hartree): -424.22153
Internal energy at 298.15 K (Hartree): -424.210996
Enthalpy at 298.15 K (Hartree): -424.210052
Free energy at 298.15 K (Hartree): -424.257861
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -1983.990185228
Atomization energy at 298.15 K (kcal/mol): -1996.0440056091
Atomization enthalpy at 298.15 K (kcal/mol): -2007.898905637
Atomization free energy at 298.15 K (kcal/mol): -1843.906331086