Molecule SMILES: O1N=NC2=CN=CC2=N1
Rotational constants A, B, C (GHz): 3.73136, 1.73389, 1.1838
Dipole moment mu (Debye): 1.2998
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.1185
HOMO-LUMO gap (Hartree): 0.1414
Electronic spatial extent r2 (Bohr^2): 905.3524
Zero-point vibrational energy (Hartree): 0.065737
Internal energy at 0 K (Hartree): -447.635834
Internal energy at 298.15 K (Hartree): -447.629364
Enthalpy at 298.15 K (Hartree): -447.628419
Free energy at 298.15 K (Hartree): -447.66669
Heat capacity at 298.15 K (cal/mol K): 24.016
Atomization energy at 0 K (kcal/mol): -1159.747701093
Atomization energy at 298.15 K (kcal/mol): -1165.464308083
Atomization enthalpy at 298.15 K (kcal/mol): -1171.388620552
Atomization free energy at 298.15 K (kcal/mol): -1082.106640032