Molecule SMILES: c1coc(=O)c(c1F)N
Rotational constants A, B, C (GHz): 2.39988, 1.84611, 1.04449
Dipole moment mu (Debye): 2.9971
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1020.3261
Zero-point vibrational energy (Hartree): 0.089309
Internal energy at 0 K (Hartree): -497.905903
Internal energy at 298.15 K (Hartree): -497.898548
Enthalpy at 298.15 K (Hartree): -497.897603
Free energy at 298.15 K (Hartree): -497.937605
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1405.1194078181
Atomization energy at 298.15 K (kcal/mol): -1412.0584023401
Atomization enthalpy at 298.15 K (kcal/mol): -1419.168706819
Atomization free energy at 298.15 K (kcal/mol): -1315.137754763