Molecule SMILES: Cc1cccc(c1C)F
Rotational constants A, B, C (GHz): 2.24478, 1.74097, 0.99252
Dipole moment mu (Debye): 1.3526
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1162.6274
Zero-point vibrational energy (Hartree): 0.14723
Internal energy at 0 K (Hartree): -409.998811
Internal energy at 298.15 K (Hartree): -409.990365
Enthalpy at 298.15 K (Hartree): -409.98942
Free energy at 298.15 K (Hartree): -410.031734
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1884.690651032
Atomization energy at 298.15 K (kcal/mol): -1895.3896794821
Atomization enthalpy at 298.15 K (kcal/mol): -1905.4649639861
Atomization free energy at 298.15 K (kcal/mol): -1762.867936299