Molecule SMILES: COC1C2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.7717, 1.28957, 1.08822
Dipole moment mu (Debye): 2.841
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1190.2657
Zero-point vibrational energy (Hartree): 0.15764
Internal energy at 0 K (Hartree): -422.986893
Internal energy at 298.15 K (Hartree): -422.977862
Enthalpy at 298.15 K (Hartree): -422.976917
Free energy at 298.15 K (Hartree): -423.0207
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1837.0959759091
Atomization energy at 298.15 K (kcal/mol): -1848.3158368291
Atomization enthalpy at 298.15 K (kcal/mol): -1858.984117338
Atomization free energy at 298.15 K (kcal/mol): -1708.799250823