Molecule SMILES: NC1=CC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 3.29169, 1.27344, 0.91996
Dipole moment mu (Debye): 5.5005
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1249
Electronic spatial extent r2 (Bohr^2): 1156.4323
Zero-point vibrational energy (Hartree): 0.089983
Internal energy at 0 K (Hartree): -448.946584
Internal energy at 298.15 K (Hartree): -448.938629
Enthalpy at 298.15 K (Hartree): -448.937685
Free energy at 298.15 K (Hartree): -448.979031
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1354.403502929
Atomization energy at 298.15 K (kcal/mol): -1360.965364542
Atomization enthalpy at 298.15 K (kcal/mol): -1368.07629653
Atomization free energy at 298.15 K (kcal/mol): -1264.389846915