Molecule SMILES: c1nc(nc(n1)F)C=O
Rotational constants A, B, C (GHz): 4.04718, 1.20251, 0.92706
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.1129
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1101.8692
Zero-point vibrational energy (Hartree): 0.06631
Internal energy at 0 K (Hartree): -492.884675
Internal energy at 298.15 K (Hartree): -492.877889
Enthalpy at 298.15 K (Hartree): -492.876945
Free energy at 298.15 K (Hartree): -492.916651
Heat capacity at 298.15 K (cal/mol K): 23.699
Atomization energy at 0 K (kcal/mol): -1231.2661568411
Atomization energy at 298.15 K (kcal/mol): -1236.784470987
Atomization enthalpy at 298.15 K (kcal/mol): -1242.709410965
Atomization free energy at 298.15 K (kcal/mol): -1154.467212858