Molecule SMILES: C(#N)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.90408, 2.24828, 1.54223
Dipole moment mu (Debye): 5.7198
Isotropic polarizability alpha (Bohr^3): 51.27
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.1097
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 712.308
Zero-point vibrational energy (Hartree): 0.066178
Internal energy at 0 K (Hartree): -355.515622
Internal energy at 298.15 K (Hartree): -355.508578
Enthalpy at 298.15 K (Hartree): -355.507633
Free energy at 298.15 K (Hartree): -355.546777
Heat capacity at 298.15 K (cal/mol K): 24.091
Atomization energy at 0 K (kcal/mol): -1040.613862425
Atomization energy at 298.15 K (kcal/mol): -1045.081098996
Atomization enthalpy at 298.15 K (kcal/mol): -1050.413670478
Atomization free energy at 298.15 K (kcal/mol): -975.037289398