Molecule SMILES: c1c(c(c(cn1)O)F)O
Rotational constants A, B, C (GHz): 2.33117, 1.86961, 1.03752
Dipole moment mu (Debye): 3.2558
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1028.5761
Zero-point vibrational energy (Hartree): 0.089534
Internal energy at 0 K (Hartree): -497.898681
Internal energy at 298.15 K (Hartree): -497.891386
Enthalpy at 298.15 K (Hartree): -497.890442
Free energy at 298.15 K (Hartree): -497.930218
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1400.5875378201
Atomization energy at 298.15 K (kcal/mol): -1407.564182882
Atomization enthalpy at 298.15 K (kcal/mol): -1414.67511487
Atomization free energy at 298.15 K (kcal/mol): -1310.50234578