Molecule SMILES: c1c(cc(=O)oc1N)F
Rotational constants A, B, C (GHz): 2.06191, 1.75382, 0.94809
Dipole moment mu (Debye): 5.2431
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1107.3191
Zero-point vibrational energy (Hartree): 0.088603
Internal energy at 0 K (Hartree): -497.918482
Internal energy at 298.15 K (Hartree): -497.910961
Enthalpy at 298.15 K (Hartree): -497.910017
Free energy at 298.15 K (Hartree): -497.950426
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1413.012843529
Atomization energy at 298.15 K (kcal/mol): -1419.8476715571
Atomization enthalpy at 298.15 K (kcal/mol): -1426.958603545
Atomization free energy at 298.15 K (kcal/mol): -1323.183047652