Molecule SMILES: CC1C(C=O)C1(C)C
Rotational constants A, B, C (GHz): 2.49761, 1.56078, 1.29091
Dipole moment mu (Debye): 3.5135
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1078.8653
Zero-point vibrational energy (Hartree): 0.174334
Internal energy at 0 K (Hartree): -349.014666
Internal energy at 298.15 K (Hartree): -349.005205
Enthalpy at 298.15 K (Hartree): -349.004261
Free energy at 298.15 K (Hartree): -349.048302
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1894.705067163
Atomization energy at 298.15 K (kcal/mol): -1906.543651957
Atomization enthalpy at 298.15 K (kcal/mol): -1917.806183489
Atomization free energy at 298.15 K (kcal/mol): -1762.313218343