Molecule SMILES: c1c(ncnc1F)C=O
Rotational constants A, B, C (GHz): 4.09482, 1.13325, 0.88761
Dipole moment mu (Debye): 2.4144
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.099
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1154.4197
Zero-point vibrational energy (Hartree): 0.077923
Internal energy at 0 K (Hartree): -476.829696
Internal energy at 298.15 K (Hartree): -476.822793
Enthalpy at 298.15 K (Hartree): -476.821849
Free energy at 298.15 K (Hartree): -476.861665
Heat capacity at 298.15 K (cal/mol K): 24.766
Atomization energy at 0 K (kcal/mol): -1345.3705108741
Atomization energy at 298.15 K (kcal/mol): -1351.70458672
Atomization enthalpy at 298.15 K (kcal/mol): -1358.222522703
Atomization free energy at 298.15 K (kcal/mol): -1262.1898003611