Molecule SMILES: Cc1c(ccc(n1)F)F
Rotational constants A, B, C (GHz): 3.07746, 1.33833, 0.93811
Dipole moment mu (Debye): 1.8977
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1126.4101
Zero-point vibrational energy (Hartree): 0.099772
Internal energy at 0 K (Hartree): -486.007679
Internal energy at 298.15 K (Hartree): -486.000069
Enthalpy at 298.15 K (Hartree): -485.999124
Free energy at 298.15 K (Hartree): -486.040596
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1508.758166749
Atomization energy at 298.15 K (kcal/mol): -1516.4263267291
Atomization enthalpy at 298.15 K (kcal/mol): -1524.129627213
Atomization free energy at 298.15 K (kcal/mol): -1413.196703666