Molecule SMILES: Cc1ccc(cc1C)F
Rotational constants A, B, C (GHz): 2.99139, 1.27324, 0.90304
Dipole moment mu (Debye): 1.8218
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1252.5774
Zero-point vibrational energy (Hartree): 0.147286
Internal energy at 0 K (Hartree): -409.998045
Internal energy at 298.15 K (Hartree): -409.989693
Enthalpy at 298.15 K (Hartree): -409.988749
Free energy at 298.15 K (Hartree): -410.030763
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1884.209979138
Atomization energy at 298.15 K (kcal/mol): -1894.9679934341
Atomization enthalpy at 298.15 K (kcal/mol): -1905.043905447
Atomization free energy at 298.15 K (kcal/mol): -1762.25862506