Molecule SMILES: Cc1cc(cc(n1)C)F
Rotational constants A, B, C (GHz): 1.90617, 1.71246, 0.91221
Dipole moment mu (Debye): 0.065
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1239.6683
Zero-point vibrational energy (Hartree): 0.134896
Internal energy at 0 K (Hartree): -426.054036
Internal energy at 298.15 K (Hartree): -426.045301
Enthalpy at 298.15 K (Hartree): -426.044357
Free energy at 298.15 K (Hartree): -426.089085
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1770.740664213
Atomization energy at 298.15 K (kcal/mol): -1780.3691623091
Atomization enthalpy at 298.15 K (kcal/mol): -1789.8520783171
Atomization free energy at 298.15 K (kcal/mol): -1656.6294075811