Molecule SMILES: O1N=NC2=CC=NC2=N1
Rotational constants A, B, C (GHz): 3.9942, 1.79263, 1.23731
Dipole moment mu (Debye): 3.4829
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.1236
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 876.4574
Zero-point vibrational energy (Hartree): 0.066381
Internal energy at 0 K (Hartree): -447.641799
Internal energy at 298.15 K (Hartree): -447.635758
Enthalpy at 298.15 K (Hartree): -447.634814
Free energy at 298.15 K (Hartree): -447.672128
Heat capacity at 298.15 K (cal/mol K): 23.125
Atomization energy at 0 K (kcal/mol): -1163.490792278
Atomization energy at 298.15 K (kcal/mol): -1169.476600629
Atomization enthalpy at 298.15 K (kcal/mol): -1175.401540607
Atomization free energy at 298.15 K (kcal/mol): -1085.519033974