Molecule SMILES: N=C1C=NC=NOC1=O
Rotational constants A, B, C (GHz): 2.67246, 1.88514, 1.18754
Dipole moment mu (Debye): 2.3269
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.1192
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 945.0615
Zero-point vibrational energy (Hartree): 0.077538
Internal energy at 0 K (Hartree): -468.767227
Internal energy at 298.15 K (Hartree): -468.760122
Enthalpy at 298.15 K (Hartree): -468.759178
Free energy at 298.15 K (Hartree): -468.799295
Heat capacity at 298.15 K (cal/mol K): 25.731
Atomization energy at 0 K (kcal/mol): -1254.126309711
Atomization energy at 298.15 K (kcal/mol): -1260.33300123
Atomization enthalpy at 298.15 K (kcal/mol): -1266.850937213
Atomization free energy at 298.15 K (kcal/mol): -1170.612391919