Molecule SMILES: c1cc(c(cc1O)O)F
Rotational constants A, B, C (GHz): 3.18477, 1.30951, 0.92796
Dipole moment mu (Debye): 0.675
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1139.1226
Zero-point vibrational energy (Hartree): 0.101008
Internal energy at 0 K (Hartree): -481.855155
Internal energy at 298.15 K (Hartree): -481.84775
Enthalpy at 298.15 K (Hartree): -481.846805
Free energy at 298.15 K (Hartree): -481.886749
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1521.8787524301
Atomization energy at 298.15 K (kcal/mol): -1529.6755517551
Atomization enthalpy at 298.15 K (kcal/mol): -1537.378852239
Atomization free energy at 298.15 K (kcal/mol): -1425.4519544361