Molecule SMILES: Cc1ccc(cc1F)F
Rotational constants A, B, C (GHz): 3.09008, 1.27379, 0.90702
Dipole moment mu (Debye): 1.4477
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1178.9949
Zero-point vibrational energy (Hartree): 0.111526
Internal energy at 0 K (Hartree): -469.952408
Internal energy at 298.15 K (Hartree): -469.944706
Enthalpy at 298.15 K (Hartree): -469.943762
Free energy at 298.15 K (Hartree): -469.984859
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1622.6792881541
Atomization energy at 298.15 K (kcal/mol): -1631.1788975591
Atomization enthalpy at 298.15 K (kcal/mol): -1639.4758215571
Atomization free energy at 298.15 K (kcal/mol): -1520.4480319101