Molecule SMILES: Cc1cccc(c1F)C
Rotational constants A, B, C (GHz): 2.25136, 1.77568, 1.00499
Dipole moment mu (Debye): 0.7271
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1165.6437
Zero-point vibrational energy (Hartree): 0.147011
Internal energy at 0 K (Hartree): -410.001236
Internal energy at 298.15 K (Hartree): -409.992491
Enthalpy at 298.15 K (Hartree): -409.991547
Free energy at 298.15 K (Hartree): -410.035109
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1886.2123603571
Atomization energy at 298.15 K (kcal/mol): -1896.7237636161
Atomization enthalpy at 298.15 K (kcal/mol): -1906.7996756291
Atomization free energy at 298.15 K (kcal/mol): -1764.9857791741