Molecule SMILES: FC1=NC(=O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.14505, 1.9943, 1.03347
Dipole moment mu (Debye): 3.9263
Isotropic polarizability alpha (Bohr^3): 52.46
HOMO energy (Hartree): -0.3151
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 992.3141
Zero-point vibrational energy (Hartree): 0.053251
Internal energy at 0 K (Hartree): -549.896499
Internal energy at 298.15 K (Hartree): -549.889677
Enthalpy at 298.15 K (Hartree): -549.888733
Free energy at 298.15 K (Hartree): -549.928795
Heat capacity at 298.15 K (cal/mol K): 24.038
Atomization energy at 0 K (kcal/mol): -1114.280908989
Atomization energy at 298.15 K (kcal/mol): -1118.887452558
Atomization enthalpy at 298.15 K (kcal/mol): -1124.219396531
Atomization free energy at 298.15 K (kcal/mol): -1044.1643083471