Molecule SMILES: CN(C=N)C(=O)C#N
Rotational constants A, B, C (GHz): 4.38355, 1.44207, 1.09249
Dipole moment mu (Debye): 3.1076
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 997.5008
Zero-point vibrational energy (Hartree): 0.095271
Internal energy at 0 K (Hartree): -394.813266
Internal energy at 298.15 K (Hartree): -394.805128
Enthalpy at 298.15 K (Hartree): -394.804184
Free energy at 298.15 K (Hartree): -394.846225
Heat capacity at 298.15 K (cal/mol K): 27.604
Atomization energy at 0 K (kcal/mol): -1323.197480359
Atomization energy at 298.15 K (kcal/mol): -1329.644507825
Atomization enthalpy at 298.15 K (kcal/mol): -1336.756067322
Atomization free energy at 298.15 K (kcal/mol): -1236.254853391