Molecule SMILES: c1c(c(=O)oc(n1)O)F
Rotational constants A, B, C (GHz): 3.28065, 1.43644, 0.99902
Dipole moment mu (Debye): 3.9918
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1031.1708
Zero-point vibrational energy (Hartree): 0.065655
Internal energy at 0 K (Hartree): -533.845049
Internal energy at 298.15 K (Hartree): -533.838217
Enthalpy at 298.15 K (Hartree): -533.837273
Free energy at 298.15 K (Hartree): -533.87659
Heat capacity at 298.15 K (cal/mol K): 25.317
Atomization energy at 0 K (kcal/mol): -1230.5997422831
Atomization energy at 298.15 K (kcal/mol): -1236.089191015
Atomization enthalpy at 298.15 K (kcal/mol): -1242.014130993
Atomization free energy at 298.15 K (kcal/mol): -1153.631998379