Molecule SMILES: Cc1ccc(cc1F)O
Rotational constants A, B, C (GHz): 3.08078, 1.30154, 0.92017
Dipole moment mu (Debye): 0.4951
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1199.2244
Zero-point vibrational energy (Hartree): 0.12389
Internal energy at 0 K (Hartree): -445.928736
Internal energy at 298.15 K (Hartree): -445.92064
Enthalpy at 298.15 K (Hartree): -445.919696
Free energy at 298.15 K (Hartree): -445.961426
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1704.3847250081
Atomization energy at 298.15 K (kcal/mol): -1713.525648611
Atomization enthalpy at 298.15 K (kcal/mol): -1722.4155686141
Atomization free energy at 298.15 K (kcal/mol): -1595.5307387781