Molecule SMILES: N=C1CC2=C(N1)C=NO2
Rotational constants A, B, C (GHz): 5.04787, 1.28956, 1.03559
Dipole moment mu (Debye): 2.9756
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1060.64
Zero-point vibrational energy (Hartree): 0.10349
Internal energy at 0 K (Hartree): -432.85568
Internal energy at 298.15 K (Hartree): -432.848971
Enthalpy at 298.15 K (Hartree): -432.848027
Free energy at 298.15 K (Hartree): -432.886822
Heat capacity at 298.15 K (cal/mol K): 26.088
Atomization energy at 0 K (kcal/mol): -1445.964596137
Atomization energy at 298.15 K (kcal/mol): -1454.197514217
Atomization enthalpy at 298.15 K (kcal/mol): -1461.90144221
Atomization free energy at 298.15 K (kcal/mol): -1348.754666911