Molecule SMILES: Cc1cc(oc(=O)n1)F
Rotational constants A, B, C (GHz): 2.07805, 1.78573, 0.96615
Dipole moment mu (Debye): 5.0399
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1109.1474
Zero-point vibrational energy (Hartree): 0.08725
Internal energy at 0 K (Hartree): -497.91631
Internal energy at 298.15 K (Hartree): -497.908475
Enthalpy at 298.15 K (Hartree): -497.90753
Free energy at 298.15 K (Hartree): -497.94952
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1411.6498939811
Atomization energy at 298.15 K (kcal/mol): -1418.287684183
Atomization enthalpy at 298.15 K (kcal/mol): -1425.397988662
Atomization free energy at 298.15 K (kcal/mol): -1322.614524498