Molecule SMILES: Cc1ccc(=O)oc1F
Rotational constants A, B, C (GHz): 3.04697, 1.4175, 0.97328
Dipole moment mu (Debye): 4.5285
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1120.4773
Zero-point vibrational energy (Hartree): 0.099801
Internal energy at 0 K (Hartree): -481.857191
Internal energy at 298.15 K (Hartree): -481.849426
Enthalpy at 298.15 K (Hartree): -481.848482
Free energy at 298.15 K (Hartree): -481.889838
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1523.1563607541
Atomization energy at 298.15 K (kcal/mol): -1530.727256839
Atomization enthalpy at 298.15 K (kcal/mol): -1538.431184832
Atomization free energy at 298.15 K (kcal/mol): -1427.390329737