Molecule SMILES: CNC(=O)CC1CN1
Rotational constants A, B, C (GHz): 4.0277, 1.23599, 0.99475
Dipole moment mu (Debye): 2.4755
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1179.1117
Zero-point vibrational energy (Hartree): 0.154315
Internal energy at 0 K (Hartree): -381.125421
Internal energy at 298.15 K (Hartree): -381.116581
Enthalpy at 298.15 K (Hartree): -381.115636
Free energy at 298.15 K (Hartree): -381.159708
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1666.99648377
Atomization energy at 298.15 K (kcal/mol): -1677.446391147
Atomization enthalpy at 298.15 K (kcal/mol): -1687.52230316
Atomization free energy at 298.15 K (kcal/mol): -1547.767891243