Molecule SMILES: c1cnc(c(c1O)N)F
Rotational constants A, B, C (GHz): 2.40525, 1.82535, 1.03885
Dipole moment mu (Debye): 3.9665
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1040.3683
Zero-point vibrational energy (Hartree): 0.102045
Internal energy at 0 K (Hartree): -478.035417
Internal energy at 298.15 K (Hartree): -478.027913
Enthalpy at 298.15 K (Hartree): -478.026968
Free energy at 298.15 K (Hartree): -478.067054
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1474.119669949
Atomization energy at 298.15 K (kcal/mol): -1481.853718374
Atomization enthalpy at 298.15 K (kcal/mol): -1489.557018858
Atomization free energy at 298.15 K (kcal/mol): -1377.359664676