Molecule SMILES: c1c(coc(=O)c1N)F
Rotational constants A, B, C (GHz): 3.19126, 1.36679, 0.95747
Dipole moment mu (Debye): 3.0154
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1094.2014
Zero-point vibrational energy (Hartree): 0.089123
Internal energy at 0 K (Hartree): -497.900601
Internal energy at 298.15 K (Hartree): -497.893259
Enthalpy at 298.15 K (Hartree): -497.892314
Free energy at 298.15 K (Hartree): -497.932294
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1401.7923551
Atomization energy at 298.15 K (kcal/mol): -1408.7395072391
Atomization enthalpy at 298.15 K (kcal/mol): -1415.849811718
Atomization free energy at 298.15 K (kcal/mol): -1311.805054464