Molecule SMILES: OC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.33275, 1.3311, 0.88728
Dipole moment mu (Debye): 1.6385
Isotropic polarizability alpha (Bohr^3): 45.56
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1151.5556
Zero-point vibrational energy (Hartree): 0.044471
Internal energy at 0 K (Hartree): -466.765846
Internal energy at 298.15 K (Hartree): -466.756313
Enthalpy at 298.15 K (Hartree): -466.755368
Free energy at 298.15 K (Hartree): -466.80586
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1020.774537881
Atomization energy at 298.15 K (kcal/mol): -1022.790724298
Atomization enthalpy at 298.15 K (kcal/mol): -1027.529672266
Atomization free energy at 298.15 K (kcal/mol): -964.488863108