Molecule SMILES: NC1=C(F)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.39222, 1.91582, 1.06457
Dipole moment mu (Debye): 3.4504
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1458
Electronic spatial extent r2 (Bohr^2): 1000.1803
Zero-point vibrational energy (Hartree): 0.076033
Internal energy at 0 K (Hartree): -510.038355
Internal energy at 298.15 K (Hartree): -510.030743
Enthalpy at 298.15 K (Hartree): -510.029799
Free energy at 298.15 K (Hartree): -510.070492
Heat capacity at 298.15 K (cal/mol K): 28.359
Atomization energy at 0 K (kcal/mol): -1178.754948703
Atomization energy at 298.15 K (kcal/mol): -1184.64286565
Atomization enthalpy at 298.15 K (kcal/mol): -1191.160801633
Atomization free energy at 298.15 K (kcal/mol): -1095.063445864