Molecule SMILES: Cc1cc(cc(c1)F)F
Rotational constants A, B, C (GHz): 1.76626, 1.74744, 0.88322
Dipole moment mu (Debye): 1.6861
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1206.5053
Zero-point vibrational energy (Hartree): 0.111294
Internal energy at 0 K (Hartree): -469.952253
Internal energy at 298.15 K (Hartree): -469.944437
Enthalpy at 298.15 K (Hartree): -469.943492
Free energy at 298.15 K (Hartree): -469.985719
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1622.5820242591
Atomization energy at 298.15 K (kcal/mol): -1631.0100976381
Atomization enthalpy at 298.15 K (kcal/mol): -1639.3063941271
Atomization free energy at 298.15 K (kcal/mol): -1520.9876896501