Molecule SMILES: N=C1N=NON=NC1=O
Rotational constants A, B, C (GHz): 2.12624, 1.80261, 1.28119
Dipole moment mu (Debye): 1.7154
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): -0.1437
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 946.0573
Zero-point vibrational energy (Hartree): 0.044521
Internal energy at 0 K (Hartree): -500.734208
Internal energy at 298.15 K (Hartree): -500.727484
Enthalpy at 298.15 K (Hartree): -500.72654
Free energy at 298.15 K (Hartree): -500.765324
Heat capacity at 298.15 K (cal/mol K): 25.306
Atomization energy at 0 K (kcal/mol): -936.198247352
Atomization energy at 298.15 K (kcal/mol): -940.865659294
Atomization enthalpy at 298.15 K (kcal/mol): -946.197603267
Atomization free energy at 298.15 K (kcal/mol): -864.841688926