Molecule SMILES: c1cc(c(nc1)F)O
Rotational constants A, B, C (GHz): 3.42107, 2.33187, 1.38668
Dipole moment mu (Debye): 1.6829
Isotropic polarizability alpha (Bohr^3): 59.07
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 795.4322
Zero-point vibrational energy (Hartree): 0.085355
Internal energy at 0 K (Hartree): -422.688923
Internal energy at 298.15 K (Hartree): -422.682912
Enthalpy at 298.15 K (Hartree): -422.681967
Free energy at 298.15 K (Hartree): -422.71898
Heat capacity at 298.15 K (cal/mol K): 23.263
Atomization energy at 0 K (kcal/mol): -1309.486408709
Atomization energy at 298.15 K (kcal/mol): -1316.380222583
Atomization enthalpy at 298.15 K (kcal/mol): -1322.898158566
Atomization free energy at 298.15 K (kcal/mol): -1227.8556454261