Molecule SMILES: Cc1ccccc1F
Rotational constants A, B, C (GHz): 3.26333, 2.18145, 1.31805
Dipole moment mu (Debye): 1.0278
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 881.8796
Zero-point vibrational energy (Hartree): 0.119688
Internal energy at 0 K (Hartree): -370.706479
Internal energy at 298.15 K (Hartree): -370.699627
Enthalpy at 298.15 K (Hartree): -370.698682
Free energy at 298.15 K (Hartree): -370.737528
Heat capacity at 298.15 K (cal/mol K): 26.108
Atomization energy at 0 K (kcal/mol): -1605.4403609061
Atomization energy at 298.15 K (kcal/mol): -1614.4733529611
Atomization enthalpy at 298.15 K (kcal/mol): -1622.770276959
Atomization free energy at 298.15 K (kcal/mol): -1504.9397744841