Molecule SMILES: C1C2OC3=CN=CN3C12
Rotational constants A, B, C (GHz): 4.17336, 1.66332, 1.30383
Dipole moment mu (Debye): 4.6425
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 923.0252
Zero-point vibrational energy (Hartree): 0.116101
Internal energy at 0 K (Hartree): -416.808855
Internal energy at 298.15 K (Hartree): -416.802735
Enthalpy at 298.15 K (Hartree): -416.80179
Free energy at 298.15 K (Hartree): -416.839303
Heat capacity at 298.15 K (cal/mol K): 24.858
Atomization energy at 0 K (kcal/mol): -1565.185658556
Atomization energy at 298.15 K (kcal/mol): -1574.67735969
Atomization enthalpy at 298.15 K (kcal/mol): -1582.973656179
Atomization free energy at 298.15 K (kcal/mol): -1461.162864117