Molecule SMILES: c1c(cc(cc1O)F)O
Rotational constants A, B, C (GHz): 1.82749, 1.78795, 0.90375
Dipole moment mu (Debye): 3.6072
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1162.3467
Zero-point vibrational energy (Hartree): 0.100716
Internal energy at 0 K (Hartree): -481.85727
Internal energy at 298.15 K (Hartree): -481.849829
Enthalpy at 298.15 K (Hartree): -481.848884
Free energy at 298.15 K (Hartree): -481.888942
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1523.2059339651
Atomization energy at 298.15 K (kcal/mol): -1530.980142966
Atomization enthalpy at 298.15 K (kcal/mol): -1538.68344345
Atomization free energy at 298.15 K (kcal/mol): -1426.828081673