Molecule SMILES: c1c(ncc(n1)F)C=O
Rotational constants A, B, C (GHz): 5.50542, 1.0193, 0.86006
Dipole moment mu (Debye): 1.9942
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1186.7895
Zero-point vibrational energy (Hartree): 0.077783
Internal energy at 0 K (Hartree): -476.822687
Internal energy at 298.15 K (Hartree): -476.815807
Enthalpy at 298.15 K (Hartree): -476.814863
Free energy at 298.15 K (Hartree): -476.854559
Heat capacity at 298.15 K (cal/mol K): 24.82
Atomization energy at 0 K (kcal/mol): -1340.972300293
Atomization energy at 298.15 K (kcal/mol): -1347.3208088461
Atomization enthalpy at 298.15 K (kcal/mol): -1353.838744829
Atomization free energy at 298.15 K (kcal/mol): -1257.730721407