Molecule SMILES: c1c(c(cnc1F)O)O
Rotational constants A, B, C (GHz): 3.2912, 1.33222, 0.94834
Dipole moment mu (Debye): 3.8499
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1098.6386
Zero-point vibrational energy (Hartree): 0.089437
Internal energy at 0 K (Hartree): -497.913379
Internal energy at 298.15 K (Hartree): -497.906047
Enthalpy at 298.15 K (Hartree): -497.905103
Free energy at 298.15 K (Hartree): -497.945083
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1409.8106651021
Atomization energy at 298.15 K (kcal/mol): -1416.7640923311
Atomization enthalpy at 298.15 K (kcal/mol): -1423.875024319
Atomization free energy at 298.15 K (kcal/mol): -1319.830267065