Molecule SMILES: O1N=NC=C2N=CC=C12
Rotational constants A, B, C (GHz): 3.89331, 1.34102, 0.99745
Dipole moment mu (Debye): 1.4009
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.1104
HOMO-LUMO gap (Hartree): 0.1133
Electronic spatial extent r2 (Bohr^2): 1065.5592
Zero-point vibrational energy (Hartree): 0.076953
Internal energy at 0 K (Hartree): -431.659322
Internal energy at 298.15 K (Hartree): -431.651941
Enthalpy at 298.15 K (Hartree): -431.650997
Free energy at 298.15 K (Hartree): -431.69146
Heat capacity at 298.15 K (cal/mol K): 26.736
Atomization energy at 0 K (kcal/mol): -1323.090803829
Atomization energy at 298.15 K (kcal/mol): -1329.124930373
Atomization enthalpy at 298.15 K (kcal/mol): -1335.642866356
Atomization free energy at 298.15 K (kcal/mol): -1239.876835339