Molecule SMILES: Cc1cccc(n1)F
Rotational constants A, B, C (GHz): 3.63412, 1.90774, 1.26074
Dipole moment mu (Debye): 2.7632
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 901.8677
Zero-point vibrational energy (Hartree): 0.107962
Internal energy at 0 K (Hartree): -386.763952
Internal energy at 298.15 K (Hartree): -386.757222
Enthalpy at 298.15 K (Hartree): -386.756277
Free energy at 298.15 K (Hartree): -386.795206
Heat capacity at 298.15 K (cal/mol K): 25.034
Atomization energy at 0 K (kcal/mol): -1492.9010143191
Atomization energy at 298.15 K (kcal/mol): -1501.1213822191
Atomization enthalpy at 298.15 K (kcal/mol): -1508.825310212
Atomization free energy at 298.15 K (kcal/mol): -1398.9064412091