Molecule SMILES: O=C1N=NON=NC1=O
Rotational constants A, B, C (GHz): 1.53481, 0.98623, 0.87604
Dipole moment mu (Debye): 0.3931
Isotropic polarizability alpha (Bohr^3): 51.11
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): -0.119
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1373.7252
Zero-point vibrational energy (Hartree): 0.030065
Internal energy at 0 K (Hartree): -520.788601
Internal energy at 298.15 K (Hartree): -520.775326
Enthalpy at 298.15 K (Hartree): -520.774382
Free energy at 298.15 K (Hartree): -520.836528
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -982.601282884
Atomization energy at 298.15 K (kcal/mol): -982.2693306229
Atomization enthalpy at 298.15 K (kcal/mol): -987.008278591
Atomization free energy at 298.15 K (kcal/mol): -928.53134239