Molecule SMILES: CC1CC=C(C)CC1=O
Rotational constants A, B, C (GHz): 2.90965, 1.23374, 0.92172
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1323.3772
Zero-point vibrational energy (Hartree): 0.181884
Internal energy at 0 K (Hartree): -387.142186
Internal energy at 298.15 K (Hartree): -387.13287
Enthalpy at 298.15 K (Hartree): -387.131926
Free energy at 298.15 K (Hartree): -387.176232
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -2070.876963895
Atomization energy at 298.15 K (kcal/mol): -2083.6957177471
Atomization enthalpy at 298.15 K (kcal/mol): -2095.550617775
Atomization free energy at 298.15 K (kcal/mol): -1929.6152753601