Molecule SMILES: c1c(c(cnc1F)O)F
Rotational constants A, B, C (GHz): 3.22109, 1.32282, 0.93772
Dipole moment mu (Debye): 2.8232
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1084.2016
Zero-point vibrational energy (Hartree): 0.077063
Internal energy at 0 K (Hartree): -521.93154
Internal energy at 298.15 K (Hartree): -521.924647
Enthalpy at 298.15 K (Hartree): -521.923703
Free energy at 298.15 K (Hartree): -521.962933
Heat capacity at 298.15 K (cal/mol K): 26.346
Atomization energy at 0 K (kcal/mol): -1324.6470261491
Atomization energy at 298.15 K (kcal/mol): -1330.9873770851
Atomization enthalpy at 298.15 K (kcal/mol): -1337.5053130681
Atomization free energy at 298.15 K (kcal/mol): -1241.2441774501