Molecule SMILES: CNC(=O)C(N)C#N
Rotational constants A, B, C (GHz): 2.89851, 1.64474, 1.0906
Dipole moment mu (Debye): 2.5378
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1045.9625
Zero-point vibrational energy (Hartree): 0.118759
Internal energy at 0 K (Hartree): -396.014872
Internal energy at 298.15 K (Hartree): -396.0058
Enthalpy at 298.15 K (Hartree): -396.004856
Free energy at 298.15 K (Hartree): -396.049329
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1449.3644398991
Atomization energy at 298.15 K (kcal/mol): -1457.002479447
Atomization enthalpy at 298.15 K (kcal/mol): -1465.300030954
Atomization free energy at 298.15 K (kcal/mol): -1349.990859641