Molecule SMILES: c1c(c(cnc1O)F)O
Rotational constants A, B, C (GHz): 3.26832, 1.3462, 0.95347
Dipole moment mu (Debye): 0.9771
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1098.9407
Zero-point vibrational energy (Hartree): 0.090138
Internal energy at 0 K (Hartree): -497.916359
Internal energy at 298.15 K (Hartree): -497.909325
Enthalpy at 298.15 K (Hartree): -497.908381
Free energy at 298.15 K (Hartree): -497.947747
Heat capacity at 298.15 K (cal/mol K): 27.44
Atomization energy at 0 K (kcal/mol): -1411.680641922
Atomization energy at 298.15 K (kcal/mol): -1418.8210668331
Atomization enthalpy at 298.15 K (kcal/mol): -1425.931998821
Atomization free energy at 298.15 K (kcal/mol): -1321.501951041