Molecule SMILES: OC1=NC(=O)OC(F)=N1
Rotational constants A, B, C (GHz): 2.10824, 1.61903, 0.91577
Dipole moment mu (Debye): 3.6436
Isotropic polarizability alpha (Bohr^3): 54.36
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1095.4848
Zero-point vibrational energy (Hartree): 0.052769
Internal energy at 0 K (Hartree): -549.927723
Internal energy at 298.15 K (Hartree): -549.920021
Enthalpy at 298.15 K (Hartree): -549.919077
Free energy at 298.15 K (Hartree): -549.961345
Heat capacity at 298.15 K (cal/mol K): 26.013
Atomization energy at 0 K (kcal/mol): -1133.8742500051
Atomization energy at 298.15 K (kcal/mol): -1137.928585654
Atomization enthalpy at 298.15 K (kcal/mol): -1143.260529627
Atomization free energy at 298.15 K (kcal/mol): -1064.589726297