Molecule SMILES: c1cc(c(nc1)F)F
Rotational constants A, B, C (GHz): 3.32771, 2.33054, 1.37063
Dipole moment mu (Debye): 3.0354
Isotropic polarizability alpha (Bohr^3): 55.2
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 782.4336
Zero-point vibrational energy (Hartree): 0.072751
Internal energy at 0 K (Hartree): -446.706029
Internal energy at 298.15 K (Hartree): -446.700271
Enthalpy at 298.15 K (Hartree): -446.699327
Free energy at 298.15 K (Hartree): -446.736051
Heat capacity at 298.15 K (cal/mol K): 21.749
Atomization energy at 0 K (kcal/mol): -1223.660747761
Atomization energy at 298.15 K (kcal/mol): -1229.824768668
Atomization enthalpy at 298.15 K (kcal/mol): -1235.750336155
Atomization free energy at 298.15 K (kcal/mol): -1148.7807263