Molecule SMILES: OC1CC(=O)C1N1CC1
Rotational constants A, B, C (GHz): 2.46518, 1.46638, 1.06582
Dipole moment mu (Debye): 3.0369
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1151.3276
Zero-point vibrational energy (Hartree): 0.146292
Internal energy at 0 K (Hartree): -439.049695
Internal energy at 298.15 K (Hartree): -439.041138
Enthalpy at 298.15 K (Hartree): -439.040193
Free energy at 298.15 K (Hartree): -439.083709
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1727.9006247831
Atomization energy at 298.15 K (kcal/mol): -1738.528744716
Atomization enthalpy at 298.15 K (kcal/mol): -1748.60402922
Atomization free energy at 298.15 K (kcal/mol): -1606.111168027