Molecule SMILES: N=C1NC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 3.07501, 1.42015, 0.97148
Dipole moment mu (Debye): 1.4338
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1353
Electronic spatial extent r2 (Bohr^2): 1074.9237
Zero-point vibrational energy (Hartree): 0.066105
Internal energy at 0 K (Hartree): -484.873302
Internal energy at 298.15 K (Hartree): -484.865984
Enthalpy at 298.15 K (Hartree): -484.86504
Free energy at 298.15 K (Hartree): -484.905567
Heat capacity at 298.15 K (cal/mol K): 26.27
Atomization energy at 0 K (kcal/mol): -1172.085155542
Atomization energy at 298.15 K (kcal/mol): -1177.269007391
Atomization enthalpy at 298.15 K (kcal/mol): -1183.1939473691
Atomization free energy at 298.15 K (kcal/mol): -1095.07223099