Molecule SMILES: O=CN1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.00967, 1.61883, 1.24481
Dipole moment mu (Debye): 5.6839
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2982
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1016.3781
Zero-point vibrational energy (Hartree): 0.076348
Internal energy at 0 K (Hartree): -431.662006
Internal energy at 298.15 K (Hartree): -431.653771
Enthalpy at 298.15 K (Hartree): -431.652827
Free energy at 298.15 K (Hartree): -431.69555
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1324.775037985
Atomization energy at 298.15 K (kcal/mol): -1330.273271843
Atomization enthalpy at 298.15 K (kcal/mol): -1336.791207826
Atomization free energy at 298.15 K (kcal/mol): -1242.4433471491