Molecule SMILES: Cc1cccc(c1F)O
Rotational constants A, B, C (GHz): 2.27899, 1.81197, 1.01573
Dipole moment mu (Debye): 0.9813
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1109.9218
Zero-point vibrational energy (Hartree): 0.124129
Internal energy at 0 K (Hartree): -445.928374
Internal energy at 298.15 K (Hartree): -445.920323
Enthalpy at 298.15 K (Hartree): -445.919378
Free energy at 298.15 K (Hartree): -445.961031
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1704.1575667501
Atomization energy at 298.15 K (kcal/mol): -1713.3267282581
Atomization enthalpy at 298.15 K (kcal/mol): -1722.216020752
Atomization free energy at 298.15 K (kcal/mol): -1595.282872723