Molecule SMILES: c1cc(c(c(c1)F)O)F
Rotational constants A, B, C (GHz): 2.35157, 1.76428, 1.00801
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1039.686
Zero-point vibrational energy (Hartree): 0.088547
Internal energy at 0 K (Hartree): -505.874264
Internal energy at 298.15 K (Hartree): -505.867171
Enthalpy at 298.15 K (Hartree): -505.866227
Free energy at 298.15 K (Hartree): -505.905699
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1437.3099920091
Atomization energy at 298.15 K (kcal/mol): -1444.414021398
Atomization enthalpy at 298.15 K (kcal/mol): -1451.524953386
Atomization free energy at 298.15 K (kcal/mol): -1347.5561247211