Molecule SMILES: Cc1cc(ccc1F)F
Rotational constants A, B, C (GHz): 3.06252, 1.2713, 0.90337
Dipole moment mu (Debye): 0.4813
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1175.2877
Zero-point vibrational energy (Hartree): 0.11152
Internal energy at 0 K (Hartree): -469.95192
Internal energy at 298.15 K (Hartree): -469.944212
Enthalpy at 298.15 K (Hartree): -469.943268
Free energy at 298.15 K (Hartree): -469.984425
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -1622.373063762
Atomization energy at 298.15 K (kcal/mol): -1630.8689081131
Atomization enthalpy at 298.15 K (kcal/mol): -1639.165832111
Atomization free energy at 298.15 K (kcal/mol): -1520.1756930041