Molecule SMILES: c1cc(c(cc1F)O)F
Rotational constants A, B, C (GHz): 3.19161, 1.28215, 0.91469
Dipole moment mu (Debye): 1.3146
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1118.9355
Zero-point vibrational energy (Hartree): 0.088642
Internal energy at 0 K (Hartree): -505.878995
Internal energy at 298.15 K (Hartree): -505.871983
Enthalpy at 298.15 K (Hartree): -505.871039
Free energy at 298.15 K (Hartree): -505.910404
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1440.2787370881
Atomization energy at 298.15 K (kcal/mol): -1447.433594706
Atomization enthalpy at 298.15 K (kcal/mol): -1454.544526694
Atomization free energy at 298.15 K (kcal/mol): -1350.5085545661