Molecule SMILES: NC1C(CC#N)NC1=O
Rotational constants A, B, C (GHz): 3.16659, 1.05415, 0.86726
Dipole moment mu (Debye): 4.0675
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1288.1646
Zero-point vibrational energy (Hartree): 0.124813
Internal energy at 0 K (Hartree): -434.094533
Internal energy at 298.15 K (Hartree): -434.085556
Enthalpy at 298.15 K (Hartree): -434.084612
Free energy at 298.15 K (Hartree): -434.129099
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1595.5043834
Atomization energy at 298.15 K (kcal/mol): -1604.091216556
Atomization enthalpy at 298.15 K (kcal/mol): -1612.981136559
Atomization free energy at 298.15 K (kcal/mol): -1487.072083218