Molecule SMILES: c1ccc(c(c1)O)F
Rotational constants A, B, C (GHz): 3.36772, 2.23129, 1.34209
Dipole moment mu (Debye): 0.6542
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 829.708
Zero-point vibrational energy (Hartree): 0.096709
Internal energy at 0 K (Hartree): -406.633595
Internal energy at 298.15 K (Hartree): -406.627378
Enthalpy at 298.15 K (Hartree): -406.626434
Free energy at 298.15 K (Hartree): -406.663749
Heat capacity at 298.15 K (cal/mol K): 24.555
Atomization energy at 0 K (kcal/mol): -1423.3717621011
Atomization energy at 298.15 K (kcal/mol): -1431.0254893741
Atomization enthalpy at 298.15 K (kcal/mol): -1438.137048871
Atomization free energy at 298.15 K (kcal/mol): -1335.424493224