Molecule SMILES: Cc1ccc(c(c1)F)C
Rotational constants A, B, C (GHz): 3.04164, 1.2848, 0.91344
Dipole moment mu (Debye): 1.1463
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1263.943
Zero-point vibrational energy (Hartree): 0.146805
Internal energy at 0 K (Hartree): -410.00054
Internal energy at 298.15 K (Hartree): -409.991712
Enthalpy at 298.15 K (Hartree): -409.990768
Free energy at 298.15 K (Hartree): -410.035613
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1885.7756140931
Atomization energy at 298.15 K (kcal/mol): -1896.2349341051
Atomization enthalpy at 298.15 K (kcal/mol): -1906.310846118
Atomization free energy at 298.15 K (kcal/mol): -1765.3020437101