Molecule SMILES: OC1=NC(O)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.09156, 1.67202, 0.93297
Dipole moment mu (Debye): 1.7396
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1126.1798
Zero-point vibrational energy (Hartree): 0.076031
Internal energy at 0 K (Hartree): -506.001352
Internal energy at 298.15 K (Hartree): -505.992922
Enthalpy at 298.15 K (Hartree): -505.991978
Free energy at 298.15 K (Hartree): -506.035466
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1264.366001573
Atomization energy at 298.15 K (kcal/mol): -1269.740616158
Atomization enthalpy at 298.15 K (kcal/mol): -1276.258552141
Atomization free energy at 298.15 K (kcal/mol): -1181.879943523