Molecule SMILES: c1c(=O)nc(oc1F)N
Rotational constants A, B, C (GHz): 2.08264, 1.85998, 0.98278
Dipole moment mu (Debye): 5.4633
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1062.085
Zero-point vibrational energy (Hartree): 0.07754
Internal energy at 0 K (Hartree): -513.967726
Internal energy at 298.15 K (Hartree): -513.960378
Enthalpy at 298.15 K (Hartree): -513.959434
Free energy at 298.15 K (Hartree): -513.999729
Heat capacity at 298.15 K (cal/mol K): 27.272
Atomization energy at 0 K (kcal/mol): -1295.309725381
Atomization energy at 298.15 K (kcal/mol): -1301.363932213
Atomization enthalpy at 298.15 K (kcal/mol): -1307.881868196
Atomization free energy at 298.15 K (kcal/mol): -1211.894326502