Molecule SMILES: c1c(cncc1F)F
Rotational constants A, B, C (GHz): 3.87109, 1.78643, 1.22234
Dipole moment mu (Debye): 1.0083
Isotropic polarizability alpha (Bohr^3): 55.31
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 846.3857
Zero-point vibrational energy (Hartree): 0.07252
Internal energy at 0 K (Hartree): -446.700606
Internal energy at 298.15 K (Hartree): -446.694853
Enthalpy at 298.15 K (Hartree): -446.693908
Free energy at 298.15 K (Hartree): -446.730653
Heat capacity at 298.15 K (cal/mol K): 21.873
Atomization energy at 0 K (kcal/mol): -1220.257766454
Atomization energy at 298.15 K (kcal/mol): -1226.4249249061
Atomization enthalpy at 298.15 K (kcal/mol): -1232.349864884
Atomization free energy at 298.15 K (kcal/mol): -1145.3934327181