Molecule SMILES: c1c(cnc(c1F)N)F
Rotational constants A, B, C (GHz): 3.14676, 1.32644, 0.93378
Dipole moment mu (Debye): 1.6668
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1107.5823
Zero-point vibrational energy (Hartree): 0.089354
Internal energy at 0 K (Hartree): -502.053196
Internal energy at 298.15 K (Hartree): -502.04603
Enthalpy at 298.15 K (Hartree): -502.045086
Free energy at 298.15 K (Hartree): -502.084729
Heat capacity at 298.15 K (cal/mol K): 27.812
Atomization energy at 0 K (kcal/mol): -1388.716322558
Atomization energy at 298.15 K (kcal/mol): -1395.773916281
Atomization enthalpy at 298.15 K (kcal/mol): -1402.8848482691
Atomization free energy at 298.15 K (kcal/mol): -1298.663760986