Molecule SMILES: Cc1ccc(c(c1)F)O
Rotational constants A, B, C (GHz): 3.10171, 1.30182, 0.9222
Dipole moment mu (Debye): 0.9863
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1205.558
Zero-point vibrational energy (Hartree): 0.123897
Internal energy at 0 K (Hartree): -445.927061
Internal energy at 298.15 K (Hartree): -445.918897
Enthalpy at 298.15 K (Hartree): -445.917953
Free energy at 298.15 K (Hartree): -445.960969
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1703.3336474331
Atomization energy at 298.15 K (kcal/mol): -1712.4319004241
Atomization enthalpy at 298.15 K (kcal/mol): -1721.3218204271
Atomization free energy at 298.15 K (kcal/mol): -1595.243967165