Molecule SMILES: c1c[nH]c(=O)cc1F
Rotational constants A, B, C (GHz): 3.92282, 1.83561, 1.25047
Dipole moment mu (Debye): 4.0736
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 856.0527
Zero-point vibrational energy (Hartree): 0.08545
Internal energy at 0 K (Hartree): -422.696977
Internal energy at 298.15 K (Hartree): -422.690931
Enthalpy at 298.15 K (Hartree): -422.689987
Free energy at 298.15 K (Hartree): -422.727227
Heat capacity at 298.15 K (cal/mol K): 23.273
Atomization energy at 0 K (kcal/mol): -1314.5403661951
Atomization energy at 298.15 K (kcal/mol): -1321.412217254
Atomization enthalpy at 298.15 K (kcal/mol): -1327.930780746
Atomization free energy at 298.15 K (kcal/mol): -1233.0307121491