Molecule SMILES: c1c(c(coc1=O)N)F
Rotational constants A, B, C (GHz): 3.183, 1.37674, 0.96214
Dipole moment mu (Debye): 5.1149
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1097.9465
Zero-point vibrational energy (Hartree): 0.088947
Internal energy at 0 K (Hartree): -497.897672
Internal energy at 298.15 K (Hartree): -497.890148
Enthalpy at 298.15 K (Hartree): -497.889204
Free energy at 298.15 K (Hartree): -497.929711
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1399.9543812391
Atomization energy at 298.15 K (kcal/mol): -1406.78732674
Atomization enthalpy at 298.15 K (kcal/mol): -1413.898258728
Atomization free energy at 298.15 K (kcal/mol): -1310.184198717