Molecule SMILES: O=C1NC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 3.09212, 1.41983, 0.97304
Dipole moment mu (Debye): 0.4787
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.1419
Electronic spatial extent r2 (Bohr^2): 1053.4663
Zero-point vibrational energy (Hartree): 0.0542
Internal energy at 0 K (Hartree): -504.77817
Internal energy at 298.15 K (Hartree): -504.771082
Enthalpy at 298.15 K (Hartree): -504.770138
Free energy at 298.15 K (Hartree): -504.810284
Heat capacity at 298.15 K (cal/mol K): 25.016
Atomization energy at 0 K (kcal/mol): -1124.659907849
Atomization energy at 298.15 K (kcal/mol): -1129.099534024
Atomization enthalpy at 298.15 K (kcal/mol): -1134.431477997
Atomization free energy at 298.15 K (kcal/mol): -1054.2897935711