Molecule SMILES: COC1(CC1(C)C)C=O
Rotational constants A, B, C (GHz): 2.28431, 1.40082, 1.05236
Dipole moment mu (Debye): 2.9778
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1241.6949
Zero-point vibrational energy (Hartree): 0.178581
Internal energy at 0 K (Hartree): -424.218537
Internal energy at 298.15 K (Hartree): -424.208138
Enthalpy at 298.15 K (Hartree): -424.207194
Free energy at 298.15 K (Hartree): -424.253329
Heat capacity at 298.15 K (cal/mol K): 38.075
Atomization energy at 0 K (kcal/mol): -1982.1120507911
Atomization energy at 298.15 K (kcal/mol): -1994.2505848871
Atomization enthalpy at 298.15 K (kcal/mol): -2006.105484915
Atomization free energy at 298.15 K (kcal/mol): -1841.0624602981