Molecule SMILES: c1c(nc(c(=O)o1)F)N
Rotational constants A, B, C (GHz): 3.08854, 1.47256, 0.99818
Dipole moment mu (Debye): 4.9776
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1428
Electronic spatial extent r2 (Bohr^2): 1058.2383
Zero-point vibrational energy (Hartree): 0.07715
Internal energy at 0 K (Hartree): -513.946974
Internal energy at 298.15 K (Hartree): -513.939633
Enthalpy at 298.15 K (Hartree): -513.938689
Free energy at 298.15 K (Hartree): -513.978909
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1282.287658613
Atomization energy at 298.15 K (kcal/mol): -1288.346258008
Atomization enthalpy at 298.15 K (kcal/mol): -1294.864193991
Atomization free energy at 298.15 K (kcal/mol): -1198.829589122