Molecule SMILES: O1N=NC2=CC=CC2=N1
Rotational constants A, B, C (GHz): 3.8764, 1.74024, 1.20105
Dipole moment mu (Debye): 3.6981
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.105
HOMO-LUMO gap (Hartree): 0.1448
Electronic spatial extent r2 (Bohr^2): 913.6122
Zero-point vibrational energy (Hartree): 0.07765
Internal energy at 0 K (Hartree): -431.59131
Internal energy at 298.15 K (Hartree): -431.58489
Enthalpy at 298.15 K (Hartree): -431.583946
Free energy at 298.15 K (Hartree): -431.621998
Heat capacity at 298.15 K (cal/mol K): 24.611
Atomization energy at 0 K (kcal/mol): -1280.412661721
Atomization energy at 298.15 K (kcal/mol): -1287.049824414
Atomization enthalpy at 298.15 K (kcal/mol): -1293.567760397
Atomization free energy at 298.15 K (kcal/mol): -1196.288805181