Molecule SMILES: OC1=NOC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.25692, 1.53633, 1.04391
Dipole moment mu (Debye): 3.5353
Isotropic polarizability alpha (Bohr^3): 57.72
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1012.5879
Zero-point vibrational energy (Hartree): 0.064614
Internal energy at 0 K (Hartree): -525.810678
Internal energy at 298.15 K (Hartree): -525.803361
Enthalpy at 298.15 K (Hartree): -525.802417
Free energy at 298.15 K (Hartree): -525.8437
Heat capacity at 298.15 K (cal/mol K): 26.306
Atomization energy at 0 K (kcal/mol): -1156.9872890021
Atomization energy at 298.15 K (kcal/mol): -1162.17176836
Atomization enthalpy at 298.15 K (kcal/mol): -1168.096708338
Atomization free energy at 298.15 K (kcal/mol): -1080.553555257