Molecule SMILES: N=C1NC2=C(N1)C=NO2
Rotational constants A, B, C (GHz): 5.36622, 1.32257, 1.06185
Dipole moment mu (Debye): 1.2676
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1024.071
Zero-point vibrational energy (Hartree): 0.091611
Internal energy at 0 K (Hartree): -448.911041
Internal energy at 298.15 K (Hartree): -448.904039
Enthalpy at 298.15 K (Hartree): -448.903095
Free energy at 298.15 K (Hartree): -448.94242
Heat capacity at 298.15 K (cal/mol K): 26.59
Atomization energy at 0 K (kcal/mol): -1332.099950542
Atomization energy at 298.15 K (kcal/mol): -1339.259828232
Atomization enthalpy at 298.15 K (kcal/mol): -1346.37076022
Atomization free energy at 298.15 K (kcal/mol): -1241.416114916