Molecule SMILES: NC(=O)C1NC1C#N
Rotational constants A, B, C (GHz): 3.16416, 1.67533, 1.41278
Dipole moment mu (Debye): 4.3797
Isotropic polarizability alpha (Bohr^3): 59.05
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 885.7633
Zero-point vibrational energy (Hartree): 0.096046
Internal energy at 0 K (Hartree): -394.795677
Internal energy at 298.15 K (Hartree): -394.788016
Enthalpy at 298.15 K (Hartree): -394.787072
Free energy at 298.15 K (Hartree): -394.828065
Heat capacity at 298.15 K (cal/mol K): 27.355
Atomization energy at 0 K (kcal/mol): -1312.160224558
Atomization energy at 298.15 K (kcal/mol): -1318.906573817
Atomization enthalpy at 298.15 K (kcal/mol): -1326.018133314
Atomization free energy at 298.15 K (kcal/mol): -1224.859289951