Molecule SMILES: CN1CC(=O)C1
Rotational constants A, B, C (GHz): 10.23307, 2.52788, 2.17036
Dipole moment mu (Debye): 2.5981
Isotropic polarizability alpha (Bohr^3): 51.1
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 581.4874
Zero-point vibrational energy (Hartree): 0.107085
Internal energy at 0 K (Hartree): -286.476486
Internal energy at 298.15 K (Hartree): -286.470495
Enthalpy at 298.15 K (Hartree): -286.469551
Free energy at 298.15 K (Hartree): -286.505845
Heat capacity at 298.15 K (cal/mol K): 21.382
Atomization energy at 0 K (kcal/mol): -1216.769443923
Atomization energy at 298.15 K (kcal/mol): -1224.563733212
Atomization enthalpy at 298.15 K (kcal/mol): -1231.676547727
Atomization free energy at 298.15 K (kcal/mol): -1133.067273431