Molecule SMILES: c1cc(c(c(c1)F)O)O
Rotational constants A, B, C (GHz): 2.3431, 1.81121, 1.02155
Dipole moment mu (Debye): 0.988
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1053.165
Zero-point vibrational energy (Hartree): 0.100986
Internal energy at 0 K (Hartree): -481.856395
Internal energy at 298.15 K (Hartree): -481.848929
Enthalpy at 298.15 K (Hartree): -481.847985
Free energy at 298.15 K (Hartree): -481.887991
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1522.6568635901
Atomization energy at 298.15 K (kcal/mol): -1530.415384866
Atomization enthalpy at 298.15 K (kcal/mol): -1538.119312859
Atomization free energy at 298.15 K (kcal/mol): -1426.231320614