Molecule SMILES: c1cnc(c(c1F)N)F
Rotational constants A, B, C (GHz): 2.40696, 1.78607, 1.02625
Dipole moment mu (Debye): 2.3854
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1024.1876
Zero-point vibrational energy (Hartree): 0.08961
Internal energy at 0 K (Hartree): -502.057106
Internal energy at 298.15 K (Hartree): -502.049939
Enthalpy at 298.15 K (Hartree): -502.048995
Free energy at 298.15 K (Hartree): -502.088611
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1391.169882748
Atomization energy at 298.15 K (kcal/mol): -1398.226848962
Atomization enthalpy at 298.15 K (kcal/mol): -1405.33778095
Atomization free energy at 298.15 K (kcal/mol): -1301.0997509241