Molecule SMILES: c1c(nc(c(n1)F)F)N
Rotational constants A, B, C (GHz): 3.15775, 1.41807, 0.97923
Dipole moment mu (Debye): 3.9303
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1062.1415
Zero-point vibrational energy (Hartree): 0.077589
Internal energy at 0 K (Hartree): -518.10954
Internal energy at 298.15 K (Hartree): -518.102507
Enthalpy at 298.15 K (Hartree): -518.101562
Free energy at 298.15 K (Hartree): -518.141055
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1275.4685183101
Atomization energy at 298.15 K (kcal/mol): -1281.720390477
Atomization enthalpy at 298.15 K (kcal/mol): -1288.237698951
Atomization free energy at 298.15 K (kcal/mol): -1191.7820355431