Molecule SMILES: Cc1c(=O)cc(on1)F
Rotational constants A, B, C (GHz): 3.24998, 1.36374, 0.96632
Dipole moment mu (Debye): 0.6275
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1102.2578
Zero-point vibrational energy (Hartree): 0.08725
Internal energy at 0 K (Hartree): -497.85176
Internal energy at 298.15 K (Hartree): -497.844163
Enthalpy at 298.15 K (Hartree): -497.843219
Free energy at 298.15 K (Hartree): -497.88411
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1371.1441880311
Atomization energy at 298.15 K (kcal/mol): -1377.931325375
Atomization enthalpy at 298.15 K (kcal/mol): -1385.042257363
Atomization free energy at 298.15 K (kcal/mol): -1281.5691608081