Molecule SMILES: CC1CC1CC(C)=O
Rotational constants A, B, C (GHz): 4.12616, 1.06383, 1.01688
Dipole moment mu (Debye): 2.7814
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1254.0621
Zero-point vibrational energy (Hartree): 0.174896
Internal energy at 0 K (Hartree): -349.017537
Internal energy at 298.15 K (Hartree): -349.008098
Enthalpy at 298.15 K (Hartree): -349.007154
Free energy at 298.15 K (Hartree): -349.052877
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1896.5066455021
Atomization energy at 298.15 K (kcal/mol): -1908.3590354941
Atomization enthalpy at 298.15 K (kcal/mol): -1919.621567026
Atomization free energy at 298.15 K (kcal/mol): -1765.1840720181