Molecule SMILES: c1c(oc(=O)c(n1)N)F
Rotational constants A, B, C (GHz): 3.29444, 1.43473, 0.99981
Dipole moment mu (Debye): 2.2489
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1045.8985
Zero-point vibrational energy (Hartree): 0.077406
Internal energy at 0 K (Hartree): -513.960117
Internal energy at 298.15 K (Hartree): -513.952852
Enthalpy at 298.15 K (Hartree): -513.951908
Free energy at 298.15 K (Hartree): -513.991857
Heat capacity at 298.15 K (cal/mol K): 27.372
Atomization energy at 0 K (kcal/mol): -1290.5350094
Atomization energy at 298.15 K (kcal/mol): -1296.641299479
Atomization enthalpy at 298.15 K (kcal/mol): -1303.1592354621
Atomization free energy at 298.15 K (kcal/mol): -1206.954575654