Molecule SMILES: c1cc(c(c(c1)F)F)F
Rotational constants A, B, C (GHz): 2.32442, 1.76153, 1.0021
Dipole moment mu (Debye): 2.4256
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1025.7053
Zero-point vibrational energy (Hartree): 0.076017
Internal energy at 0 K (Hartree): -529.891483
Internal energy at 298.15 K (Hartree): -529.884656
Enthalpy at 298.15 K (Hartree): -529.883712
Free energy at 298.15 K (Hartree): -529.922864
Heat capacity at 298.15 K (cal/mol K): 26.019
Atomization energy at 0 K (kcal/mol): -1351.5552395781
Atomization energy at 298.15 K (kcal/mol): -1357.937633617
Atomization enthalpy at 298.15 K (kcal/mol): -1364.4555696
Atomization free energy at 298.15 K (kcal/mol): -1268.5401914411