Molecule SMILES: NC1=NNC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.07743, 2.01225, 1.024
Dipole moment mu (Debye): 3.7009
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1295
Electronic spatial extent r2 (Bohr^2): 1039.2254
Zero-point vibrational energy (Hartree): 0.078388
Internal energy at 0 K (Hartree): -464.985937
Internal energy at 298.15 K (Hartree): -464.978035
Enthalpy at 298.15 K (Hartree): -464.977091
Free energy at 298.15 K (Hartree): -465.018602
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1230.493693262
Atomization energy at 298.15 K (kcal/mol): -1236.199632599
Atomization enthalpy at 298.15 K (kcal/mol): -1242.717568582
Atomization free energy at 298.15 K (kcal/mol): -1146.994208177