Molecule SMILES: NC1=NC2=C(C1)N=NO2
Rotational constants A, B, C (GHz): 3.32519, 1.27797, 0.92853
Dipole moment mu (Debye): 7.4661
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1146.474
Zero-point vibrational energy (Hartree): 0.089518
Internal energy at 0 K (Hartree): -448.95447
Internal energy at 298.15 K (Hartree): -448.946278
Enthalpy at 298.15 K (Hartree): -448.945334
Free energy at 298.15 K (Hartree): -448.987801
Heat capacity at 298.15 K (cal/mol K): 28.804
Atomization energy at 0 K (kcal/mol): -1359.352038903
Atomization energy at 298.15 K (kcal/mol): -1365.765180883
Atomization enthalpy at 298.15 K (kcal/mol): -1372.876112871
Atomization free energy at 298.15 K (kcal/mol): -1269.893100845