Molecule SMILES: Cc1ccc(c(c1)C)F
Rotational constants A, B, C (GHz): 3.01399, 1.28329, 0.91018
Dipole moment mu (Debye): 1.3476
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1259.6484
Zero-point vibrational energy (Hartree): 0.146869
Internal energy at 0 K (Hartree): -409.999971
Internal energy at 298.15 K (Hartree): -409.991173
Enthalpy at 298.15 K (Hartree): -409.990229
Free energy at 298.15 K (Hartree): -410.034515
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1885.4185614721
Atomization energy at 298.15 K (kcal/mol): -1895.8967067541
Atomization enthalpy at 298.15 K (kcal/mol): -1905.9726187671
Atomization free energy at 298.15 K (kcal/mol): -1764.6130388281