Molecule SMILES: c1cc(c(cc1F)F)F
Rotational constants A, B, C (GHz): 3.09989, 1.27809, 0.90497
Dipole moment mu (Debye): 1.1978
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1104.878
Zero-point vibrational energy (Hartree): 0.075979
Internal energy at 0 K (Hartree): -529.89637
Internal energy at 298.15 K (Hartree): -529.889603
Enthalpy at 298.15 K (Hartree): -529.888659
Free energy at 298.15 K (Hartree): -529.927744
Heat capacity at 298.15 K (cal/mol K): 25.975
Atomization energy at 0 K (kcal/mol): -1354.6218760611
Atomization energy at 298.15 K (kcal/mol): -1361.0419206401
Atomization enthalpy at 298.15 K (kcal/mol): -1367.5598566231
Atomization free energy at 298.15 K (kcal/mol): -1271.602435361