Molecule SMILES: c1c(cnc(n1)F)C=O
Rotational constants A, B, C (GHz): 5.45983, 1.02748, 0.86474
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1180.4292
Zero-point vibrational energy (Hartree): 0.078353
Internal energy at 0 K (Hartree): -476.837798
Internal energy at 298.15 K (Hartree): -476.830969
Enthalpy at 298.15 K (Hartree): -476.830025
Free energy at 298.15 K (Hartree): -476.869595
Heat capacity at 298.15 K (cal/mol K): 24.536
Atomization energy at 0 K (kcal/mol): -1350.4545887921
Atomization energy at 298.15 K (kcal/mol): -1356.835100304
Atomization enthalpy at 298.15 K (kcal/mol): -1363.353036287
Atomization free energy at 298.15 K (kcal/mol): -1267.165946731