Molecule SMILES: CC1C(C)C(C=O)C1C
Rotational constants A, B, C (GHz): 1.81566, 1.53228, 1.05312
Dipole moment mu (Debye): 3.0812
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1278.0686
Zero-point vibrational energy (Hartree): 0.203733
Internal energy at 0 K (Hartree): -388.296798
Internal energy at 298.15 K (Hartree): -388.286468
Enthalpy at 298.15 K (Hartree): -388.285524
Free energy at 298.15 K (Hartree): -388.332138
Heat capacity at 298.15 K (cal/mol K): 38.191
Atomization energy at 0 K (kcal/mol): -2167.5547654891
Atomization energy at 298.15 K (kcal/mol): -2181.5143307031
Atomization enthalpy at 298.15 K (kcal/mol): -2194.555222741
Atomization free energy at 298.15 K (kcal/mol): -2013.7341118281