Molecule SMILES: c1cc(c(c(c1)O)F)O
Rotational constants A, B, C (GHz): 2.30688, 1.84738, 1.02586
Dipole moment mu (Debye): 0.9721
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1055.1253
Zero-point vibrational energy (Hartree): 0.101161
Internal energy at 0 K (Hartree): -481.854481
Internal energy at 298.15 K (Hartree): -481.847072
Enthalpy at 298.15 K (Hartree): -481.846128
Free energy at 298.15 K (Hartree): -481.886028
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1521.4558113641
Atomization energy at 298.15 K (kcal/mol): -1529.2501006531
Atomization enthalpy at 298.15 K (kcal/mol): -1536.954028646
Atomization free energy at 298.15 K (kcal/mol): -1424.9995204471