Molecule SMILES: c1ccc(cc1)F
Rotational constants A, B, C (GHz): 5.69508, 2.57472, 1.77311
Dipole moment mu (Debye): 1.2641
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 646.1342
Zero-point vibrational energy (Hartree): 0.092123
Internal energy at 0 K (Hartree): -331.411639
Internal energy at 298.15 K (Hartree): -331.406505
Enthalpy at 298.15 K (Hartree): -331.405561
Free energy at 298.15 K (Hartree): -331.440449
Heat capacity at 298.15 K (cal/mol K): 20.115
Atomization energy at 0 K (kcal/mol): -1324.616278208
Atomization energy at 298.15 K (kcal/mol): -1332.061044984
Atomization enthalpy at 298.15 K (kcal/mol): -1338.580235985
Atomization free energy at 298.15 K (kcal/mol): -1245.208779312