Molecule SMILES: O1N=NC2=C1ON=N2
Rotational constants A, B, C (GHz): 2.39403, 1.24458, 0.81887
Dipole moment mu (Debye): 0.7387
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1199.8234
Zero-point vibrational energy (Hartree): 0.033197
Internal energy at 0 K (Hartree): -445.56185
Internal energy at 298.15 K (Hartree): -445.553116
Enthalpy at 298.15 K (Hartree): -445.552172
Free energy at 298.15 K (Hartree): -445.600531
Heat capacity at 298.15 K (cal/mol K): 24.741
Atomization energy at 0 K (kcal/mol): -880.836893336
Atomization energy at 298.15 K (kcal/mol): -882.4659067
Atomization enthalpy at 298.15 K (kcal/mol): -886.612486172
Atomization free energy at 298.15 K (kcal/mol): -830.348146705