Molecule SMILES: c1c(c(oc(=O)n1)N)F
Rotational constants A, B, C (GHz): 3.17042, 1.44139, 0.9909
Dipole moment mu (Debye): 6.2646
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1052.4703
Zero-point vibrational energy (Hartree): 0.075825
Internal energy at 0 K (Hartree): -513.960834
Internal energy at 298.15 K (Hartree): -513.952732
Enthalpy at 298.15 K (Hartree): -513.951788
Free energy at 298.15 K (Hartree): -513.994336
Heat capacity at 298.15 K (cal/mol K): 28.583
Atomization energy at 0 K (kcal/mol): -1290.984933353
Atomization energy at 298.15 K (kcal/mol): -1296.565998399
Atomization enthalpy at 298.15 K (kcal/mol): -1303.083934382
Atomization free energy at 298.15 K (kcal/mol): -1208.510170465