Molecule SMILES: CCN1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.82266, 1.28878, 0.94203
Dipole moment mu (Debye): 3.3626
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1235.5157
Zero-point vibrational energy (Hartree): 0.136651
Internal energy at 0 K (Hartree): -455.212839
Internal energy at 298.15 K (Hartree): -455.20422
Enthalpy at 298.15 K (Hartree): -455.203275
Free energy at 298.15 K (Hartree): -455.247155
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1681.670781735
Atomization energy at 298.15 K (kcal/mol): -1691.3708158571
Atomization enthalpy at 298.15 K (kcal/mol): -1700.853104356
Atomization free energy at 298.15 K (kcal/mol): -1566.448206664