Molecule SMILES: Cc1ccc(cn1)F
Rotational constants A, B, C (GHz): 5.69109, 1.47698, 1.18119
Dipole moment mu (Debye): 1.8387
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 948.3802
Zero-point vibrational energy (Hartree): 0.107754
Internal energy at 0 K (Hartree): -386.753116
Internal energy at 298.15 K (Hartree): -386.746287
Enthalpy at 298.15 K (Hartree): -386.745342
Free energy at 298.15 K (Hartree): -386.784752
Heat capacity at 298.15 K (cal/mol K): 25.149
Atomization energy at 0 K (kcal/mol): -1486.101326795
Atomization energy at 298.15 K (kcal/mol): -1494.259571304
Atomization enthalpy at 298.15 K (kcal/mol): -1501.963499297
Atomization free energy at 298.15 K (kcal/mol): -1392.3464621231