Molecule SMILES: c1c(nc(oc1=O)N)F
Rotational constants A, B, C (GHz): 2.08753, 1.85392, 0.9819
Dipole moment mu (Debye): 4.098
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1061.678
Zero-point vibrational energy (Hartree): 0.077165
Internal energy at 0 K (Hartree): -513.991383
Internal energy at 298.15 K (Hartree): -513.983782
Enthalpy at 298.15 K (Hartree): -513.982838
Free energy at 298.15 K (Hartree): -514.023888
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1310.1547057941
Atomization energy at 298.15 K (kcal/mol): -1316.0501528491
Atomization enthalpy at 298.15 K (kcal/mol): -1322.568088832
Atomization free energy at 298.15 K (kcal/mol): -1227.0543164331