Molecule SMILES: Cc1ccc(c(n1)C)F
Rotational constants A, B, C (GHz): 3.01972, 1.34842, 0.94301
Dipole moment mu (Debye): 1.2838
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1208.9506
Zero-point vibrational energy (Hartree): 0.135044
Internal energy at 0 K (Hartree): -426.051132
Internal energy at 298.15 K (Hartree): -426.042536
Enthalpy at 298.15 K (Hartree): -426.041592
Free energy at 298.15 K (Hartree): -426.085003
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1768.918378077
Atomization energy at 298.15 K (kcal/mol): -1778.6340999241
Atomization enthalpy at 298.15 K (kcal/mol): -1788.117015932
Atomization free energy at 298.15 K (kcal/mol): -1654.067915843