Molecule SMILES: NC1=COC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.20425, 1.44654, 0.99805
Dipole moment mu (Debye): 4.9808
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1073.4411
Zero-point vibrational energy (Hartree): 0.08957
Internal energy at 0 K (Hartree): -494.052483
Internal energy at 298.15 K (Hartree): -494.044886
Enthalpy at 298.15 K (Hartree): -494.043942
Free energy at 298.15 K (Hartree): -494.084906
Heat capacity at 298.15 K (cal/mol K): 28.22
Atomization energy at 0 K (kcal/mol): -1336.224567199
Atomization energy at 298.15 K (kcal/mol): -1343.011077034
Atomization enthalpy at 298.15 K (kcal/mol): -1350.122009022
Atomization free energy at 298.15 K (kcal/mol): -1246.335157967