Molecule SMILES: FC1=C(F)N=CC(=N)N1
Rotational constants A, B, C (GHz): 3.05828, 1.42795, 0.97344
Dipole moment mu (Debye): 0.9791
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 1063.5164
Zero-point vibrational energy (Hartree): 0.077348
Internal energy at 0 K (Hartree): -518.071091
Internal energy at 298.15 K (Hartree): -518.064081
Enthalpy at 298.15 K (Hartree): -518.063137
Free energy at 298.15 K (Hartree): -518.10277
Heat capacity at 298.15 K (cal/mol K): 26.464
Atomization energy at 0 K (kcal/mol): -1251.341424769
Atomization energy at 298.15 K (kcal/mol): -1257.607729643
Atomization enthalpy at 298.15 K (kcal/mol): -1264.125665626
Atomization free energy at 298.15 K (kcal/mol): -1167.757853478