Molecule SMILES: CC(C)(CC1CC1)C=O
Rotational constants A, B, C (GHz): 2.61662, 0.9861, 0.89796
Dipole moment mu (Debye): 2.5652
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1447.6649
Zero-point vibrational energy (Hartree): 0.203022
Internal energy at 0 K (Hartree): -388.294849
Internal energy at 298.15 K (Hartree): -388.284384
Enthalpy at 298.15 K (Hartree): -388.28344
Free energy at 298.15 K (Hartree): -388.330629
Heat capacity at 298.15 K (cal/mol K): 38.675
Atomization energy at 0 K (kcal/mol): -2166.3317504481
Atomization energy at 298.15 K (kcal/mol): -2180.2066019471
Atomization enthalpy at 298.15 K (kcal/mol): -2193.247493985
Atomization free energy at 298.15 K (kcal/mol): -2012.7872007471