Molecule SMILES: c1cnc(nc1F)CO
Rotational constants A, B, C (GHz): 2.79004, 1.38397, 0.93041
Dipole moment mu (Debye): 3.3788
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1149.1929
Zero-point vibrational energy (Hartree): 0.101507
Internal energy at 0 K (Hartree): -478.027069
Internal energy at 298.15 K (Hartree): -478.019559
Enthalpy at 298.15 K (Hartree): -478.018615
Free energy at 298.15 K (Hartree): -478.059951
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1468.881224817
Atomization energy at 298.15 K (kcal/mol): -1476.6115081881
Atomization enthalpy at 298.15 K (kcal/mol): -1484.315436181
Atomization free energy at 298.15 K (kcal/mol): -1372.902468249