Molecule SMILES: Cc1ccc(c(c1)F)F
Rotational constants A, B, C (GHz): 3.0503, 1.29059, 0.912
Dipole moment mu (Debye): 2.4546
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1188.7861
Zero-point vibrational energy (Hartree): 0.111334
Internal energy at 0 K (Hartree): -469.945823
Internal energy at 298.15 K (Hartree): -469.937949
Enthalpy at 298.15 K (Hartree): -469.937005
Free energy at 298.15 K (Hartree): -469.979378
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1618.5471413891
Atomization energy at 298.15 K (kcal/mol): -1626.9388192461
Atomization enthalpy at 298.15 K (kcal/mol): -1635.2357432441
Atomization free energy at 298.15 K (kcal/mol): -1517.0086550811