Molecule SMILES: c1c(c(ncn1)F)CO
Rotational constants A, B, C (GHz): 2.58927, 1.53597, 0.96988
Dipole moment mu (Debye): 3.1455
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1109.3383
Zero-point vibrational energy (Hartree): 0.101726
Internal energy at 0 K (Hartree): -478.01961
Internal energy at 298.15 K (Hartree): -478.011946
Enthalpy at 298.15 K (Hartree): -478.011001
Free energy at 298.15 K (Hartree): -478.052574
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1464.200635186
Atomization energy at 298.15 K (kcal/mol): -1471.8342821711
Atomization enthalpy at 298.15 K (kcal/mol): -1479.5375826551
Atomization free energy at 298.15 K (kcal/mol): -1368.273334356