Molecule SMILES: CNC(=O)CC1CN1C
Rotational constants A, B, C (GHz): 2.81883, 0.99973, 0.86555
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1432.5239
Zero-point vibrational energy (Hartree): 0.181645
Internal energy at 0 K (Hartree): -420.405668
Internal energy at 298.15 K (Hartree): -420.395389
Enthalpy at 298.15 K (Hartree): -420.394444
Free energy at 298.15 K (Hartree): -420.441739
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1938.663327631
Atomization energy at 298.15 K (kcal/mol): -1950.876535298
Atomization enthalpy at 298.15 K (kcal/mol): -1962.730807817
Atomization free energy at 298.15 K (kcal/mol): -1798.056130983