Molecule SMILES: Cc1cccc(c1F)F
Rotational constants A, B, C (GHz): 2.28776, 1.76976, 1.00401
Dipole moment mu (Debye): 2.1037
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1095.3879
Zero-point vibrational energy (Hartree): 0.111574
Internal energy at 0 K (Hartree): -469.947008
Internal energy at 298.15 K (Hartree): -469.939251
Enthalpy at 298.15 K (Hartree): -469.938307
Free energy at 298.15 K (Hartree): -469.979498
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1619.290739554
Atomization energy at 298.15 K (kcal/mol): -1627.7558359641
Atomization enthalpy at 298.15 K (kcal/mol): -1636.0527599621
Atomization free energy at 298.15 K (kcal/mol): -1517.083956161