Molecule SMILES: CN1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.64181, 1.99646, 1.54751
Dipole moment mu (Debye): 4.4648
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 847.9213
Zero-point vibrational energy (Hartree): 0.094967
Internal energy at 0 K (Hartree): -357.62797
Internal energy at 298.15 K (Hartree): -357.620208
Enthalpy at 298.15 K (Hartree): -357.619264
Free energy at 298.15 K (Hartree): -357.660226
Heat capacity at 298.15 K (cal/mol K): 27.007
Atomization energy at 0 K (kcal/mol): -1343.598425458
Atomization energy at 298.15 K (kcal/mol): -1350.282023817
Atomization enthalpy at 298.15 K (kcal/mol): -1357.393583314
Atomization free energy at 298.15 K (kcal/mol): -1256.470683335