Molecule SMILES: c1c(c(nc(=O)o1)F)N
Rotational constants A, B, C (GHz): 3.23981, 1.44155, 0.99888
Dipole moment mu (Debye): 6.4546
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1053.0275
Zero-point vibrational energy (Hartree): 0.07723
Internal energy at 0 K (Hartree): -513.957303
Internal energy at 298.15 K (Hartree): -513.949894
Enthalpy at 298.15 K (Hartree): -513.94895
Free energy at 298.15 K (Hartree): -513.989483
Heat capacity at 298.15 K (cal/mol K): 27.3
Atomization energy at 0 K (kcal/mol): -1288.7691990741
Atomization energy at 298.15 K (kcal/mol): -1294.785127857
Atomization enthalpy at 298.15 K (kcal/mol): -1301.30306384
Atomization free energy at 298.15 K (kcal/mol): -1205.464869288