Molecule SMILES: c1c(nc(c(n1)N)F)F
Rotational constants A, B, C (GHz): 3.19222, 1.39725, 0.97251
Dipole moment mu (Debye): 2.8089
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1059.6262
Zero-point vibrational energy (Hartree): 0.077689
Internal energy at 0 K (Hartree): -518.112922
Internal energy at 298.15 K (Hartree): -518.105945
Enthalpy at 298.15 K (Hartree): -518.105001
Free energy at 298.15 K (Hartree): -518.144364
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1277.590753748
Atomization energy at 298.15 K (kcal/mol): -1283.877766419
Atomization enthalpy at 298.15 K (kcal/mol): -1290.3957024021
Atomization free energy at 298.15 K (kcal/mol): -1193.858462824