Molecule SMILES: N=C1NC2=C(N1)N=NO2
Rotational constants A, B, C (GHz): 3.17231, 1.36223, 0.95451
Dipole moment mu (Debye): 1.6843
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1301
Electronic spatial extent r2 (Bohr^2): 1103.6685
Zero-point vibrational energy (Hartree): 0.078575
Internal energy at 0 K (Hartree): -464.999267
Internal energy at 298.15 K (Hartree): -464.991677
Enthalpy at 298.15 K (Hartree): -464.990733
Free energy at 298.15 K (Hartree): -465.03164
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1238.858388232
Atomization energy at 298.15 K (kcal/mol): -1244.760110377
Atomization enthalpy at 298.15 K (kcal/mol): -1251.27804636
Atomization free energy at 298.15 K (kcal/mol): -1155.175670519