Molecule SMILES: c1c(nc(=O)on1)F
Rotational constants A, B, C (GHz): 4.02515, 2.01835, 1.34428
Dipole moment mu (Debye): 4.1882
Isotropic polarizability alpha (Bohr^3): 47.91
HOMO energy (Hartree): -0.3
LUMO energy (Hartree): -0.1167
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 772.233
Zero-point vibrational energy (Hartree): 0.047833
Internal energy at 0 K (Hartree): -474.61587
Internal energy at 298.15 K (Hartree): -474.61
Enthalpy at 298.15 K (Hartree): -474.609056
Free energy at 298.15 K (Hartree): -474.646444
Heat capacity at 298.15 K (cal/mol K): 20.824
Atomization energy at 0 K (kcal/mol): -978.707589539
Atomization energy at 298.15 K (kcal/mol): -983.022968932
Atomization enthalpy at 298.15 K (kcal/mol): -987.762544409
Atomization free energy at 298.15 K (kcal/mol): -916.893560476