Molecule SMILES: CN1CC1C(C)=O
Rotational constants A, B, C (GHz): 4.64026, 1.98094, 1.77956
Dipole moment mu (Debye): 1.6425
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 782.9893
Zero-point vibrational energy (Hartree): 0.135081
Internal energy at 0 K (Hartree): -325.764669
Internal energy at 298.15 K (Hartree): -325.756937
Enthalpy at 298.15 K (Hartree): -325.755993
Free energy at 298.15 K (Hartree): -325.796524
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1493.416199208
Atomization energy at 298.15 K (kcal/mol): -1502.784281069
Atomization enthalpy at 298.15 K (kcal/mol): -1511.67545609
Atomization free energy at 298.15 K (kcal/mol): -1388.782211003