Molecule SMILES: c1c(c(cnc1O)O)F
Rotational constants A, B, C (GHz): 3.22171, 1.35338, 0.95303
Dipole moment mu (Debye): 0.849
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1102.1634
Zero-point vibrational energy (Hartree): 0.089724
Internal energy at 0 K (Hartree): -497.913609
Internal energy at 298.15 K (Hartree): -497.906447
Enthalpy at 298.15 K (Hartree): -497.905503
Free energy at 298.15 K (Hartree): -497.945088
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1409.9549921721
Atomization energy at 298.15 K (kcal/mol): -1417.0150959311
Atomization enthalpy at 298.15 K (kcal/mol): -1424.126027919
Atomization free energy at 298.15 K (kcal/mol): -1319.83340461