Molecule SMILES: OC1=NC(F)=NC(=O)O1
Rotational constants A, B, C (GHz): 2.05072, 1.66611, 0.91926
Dipole moment mu (Debye): 2.0367
Isotropic polarizability alpha (Bohr^3): 53.91
HOMO energy (Hartree): -0.2976
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1094.3041
Zero-point vibrational energy (Hartree): 0.052827
Internal energy at 0 K (Hartree): -549.926388
Internal energy at 298.15 K (Hartree): -549.918717
Enthalpy at 298.15 K (Hartree): -549.917773
Free energy at 298.15 K (Hartree): -549.959834
Heat capacity at 298.15 K (cal/mol K): 25.985
Atomization energy at 0 K (kcal/mol): -1133.03652549
Atomization energy at 298.15 K (kcal/mol): -1137.110313918
Atomization enthalpy at 298.15 K (kcal/mol): -1142.442257891
Atomization free energy at 298.15 K (kcal/mol): -1063.641560198