Molecule SMILES: N=C1NC2=C(O1)C=NO2
Rotational constants A, B, C (GHz): 5.40883, 1.35298, 1.08226
Dipole moment mu (Debye): 0.9071
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 995.2424
Zero-point vibrational energy (Hartree): 0.079257
Internal energy at 0 K (Hartree): -468.781302
Internal energy at 298.15 K (Hartree): -468.774698
Enthalpy at 298.15 K (Hartree): -468.773753
Free energy at 298.15 K (Hartree): -468.812466
Heat capacity at 298.15 K (cal/mol K): 24.937
Atomization energy at 0 K (kcal/mol): -1262.958498886
Atomization energy at 298.15 K (kcal/mol): -1269.479572414
Atomization enthalpy at 298.15 K (kcal/mol): -1275.996880888
Atomization free energy at 298.15 K (kcal/mol): -1178.877312958