Molecule SMILES: NC1=CNC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.2894, 1.85736, 1.02934
Dipole moment mu (Debye): 6.9503
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1079.3491
Zero-point vibrational energy (Hartree): 0.113486
Internal energy at 0 K (Hartree): -450.155085
Internal energy at 298.15 K (Hartree): -450.146672
Enthalpy at 298.15 K (Hartree): -450.145728
Free energy at 298.15 K (Hartree): -450.188001
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1484.897137024
Atomization energy at 298.15 K (kcal/mol): -1492.948705003
Atomization enthalpy at 298.15 K (kcal/mol): -1501.245629001
Atomization free energy at 298.15 K (kcal/mol): -1381.806820959