Molecule SMILES: c1c(=O)oc(cn1)F
Rotational constants A, B, C (GHz): 3.81529, 2.0519, 1.3343
Dipole moment mu (Debye): 2.2027
Isotropic polarizability alpha (Bohr^3): 53.64
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 790.8106
Zero-point vibrational energy (Hartree): 0.060201
Internal energy at 0 K (Hartree): -458.600639
Internal energy at 298.15 K (Hartree): -458.594766
Enthalpy at 298.15 K (Hartree): -458.593821
Free energy at 298.15 K (Hartree): -458.630915
Heat capacity at 298.15 K (cal/mol K): 21.528
Atomization energy at 0 K (kcal/mol): -1117.754171304
Atomization energy at 298.15 K (kcal/mol): -1122.956848423
Atomization enthalpy at 298.15 K (kcal/mol): -1128.288792396
Atomization free energy at 298.15 K (kcal/mol): -1049.375770592