Molecule SMILES: c1c(nc(cn1)F)CO
Rotational constants A, B, C (GHz): 3.69977, 1.13182, 0.87139
Dipole moment mu (Debye): 2.2634
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1212.2068
Zero-point vibrational energy (Hartree): 0.101148
Internal energy at 0 K (Hartree): -478.012929
Internal energy at 298.15 K (Hartree): -478.005261
Enthalpy at 298.15 K (Hartree): -478.004317
Free energy at 298.15 K (Hartree): -478.045834
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1460.008247557
Atomization energy at 298.15 K (kcal/mol): -1467.639384506
Atomization enthalpy at 298.15 K (kcal/mol): -1475.343312499
Atomization free energy at 298.15 K (kcal/mol): -1364.0439236961