Molecule SMILES: c1c(=O)oc(c(n1)F)O
Rotational constants A, B, C (GHz): 3.13942, 1.47044, 1.0014
Dipole moment mu (Debye): 2.0755
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1028.5983
Zero-point vibrational energy (Hartree): 0.064291
Internal energy at 0 K (Hartree): -533.824229
Internal energy at 298.15 K (Hartree): -533.817196
Enthalpy at 298.15 K (Hartree): -533.816251
Free energy at 298.15 K (Hartree): -533.855893
Heat capacity at 298.15 K (cal/mol K): 26.197
Atomization energy at 0 K (kcal/mol): -1217.535004903
Atomization energy at 298.15 K (kcal/mol): -1222.898324326
Atomization enthalpy at 298.15 K (kcal/mol): -1228.822636795
Atomization free energy at 298.15 K (kcal/mol): -1140.6444446061