Molecule SMILES: c1cc(cc(c1)F)F
Rotational constants A, B, C (GHz): 3.75976, 1.76268, 1.20006
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 59.14
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 874.174
Zero-point vibrational energy (Hartree): 0.084066
Internal energy at 0 K (Hartree): -430.657847
Internal energy at 298.15 K (Hartree): -430.651945
Enthalpy at 298.15 K (Hartree): -430.651
Free energy at 298.15 K (Hartree): -430.687955
Heat capacity at 298.15 K (cal/mol K): 23.027
Atomization energy at 0 K (kcal/mol): -1342.0302804671
Atomization energy at 298.15 K (kcal/mol): -1348.9931203311
Atomization enthalpy at 298.15 K (kcal/mol): -1355.511056314
Atomization free energy at 298.15 K (kcal/mol): -1260.8268508131