Molecule SMILES: N=C1NCC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.38255, 1.63323, 1.1104
Dipole moment mu (Debye): 3.9532
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1001.9621
Zero-point vibrational energy (Hartree): 0.104122
Internal energy at 0 K (Hartree): -432.86247
Internal energy at 298.15 K (Hartree): -432.855809
Enthalpy at 298.15 K (Hartree): -432.854865
Free energy at 298.15 K (Hartree): -432.893508
Heat capacity at 298.15 K (cal/mol K): 25.75
Atomization energy at 0 K (kcal/mol): -1450.225382247
Atomization energy at 298.15 K (kcal/mol): -1458.4884207591
Atomization enthalpy at 298.15 K (kcal/mol): -1466.192348752
Atomization free energy at 298.15 K (kcal/mol): -1352.950192085