Molecule SMILES: c1c(=O)c(non1)F
Rotational constants A, B, C (GHz): 3.40871, 2.39869, 1.40793
Dipole moment mu (Debye): 1.1637
Isotropic polarizability alpha (Bohr^3): 49.46
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 744.623
Zero-point vibrational energy (Hartree): 0.047236
Internal energy at 0 K (Hartree): -474.550503
Internal energy at 298.15 K (Hartree): -474.544632
Enthalpy at 298.15 K (Hartree): -474.543688
Free energy at 298.15 K (Hartree): -474.580801
Heat capacity at 298.15 K (cal/mol K): 21.166
Atomization energy at 0 K (kcal/mol): -937.689208736
Atomization energy at 298.15 K (kcal/mol): -942.00396062
Atomization enthalpy at 298.15 K (kcal/mol): -946.743536097
Atomization free energy at 298.15 K (kcal/mol): -875.701987189