Molecule SMILES: c1c(ncc(n1)F)CO
Rotational constants A, B, C (GHz): 4.99489, 0.99675, 0.83526
Dipole moment mu (Debye): 2.9916
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1255.9082
Zero-point vibrational energy (Hartree): 0.101156
Internal energy at 0 K (Hartree): -478.012436
Internal energy at 298.15 K (Hartree): -478.004761
Enthalpy at 298.15 K (Hartree): -478.003817
Free energy at 298.15 K (Hartree): -478.045427
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1459.69888562
Atomization energy at 298.15 K (kcal/mol): -1467.325630006
Atomization enthalpy at 298.15 K (kcal/mol): -1475.029557999
Atomization free energy at 298.15 K (kcal/mol): -1363.7885275331