Molecule SMILES: CC(N)(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 2.59841, 1.26573, 1.06083
Dipole moment mu (Debye): 2.2977
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1161.5721
Zero-point vibrational energy (Hartree): 0.135015
Internal energy at 0 K (Hartree): -414.19793
Internal energy at 298.15 K (Hartree): -414.18785
Enthalpy at 298.15 K (Hartree): -414.186906
Free energy at 298.15 K (Hartree): -414.23249
Heat capacity at 298.15 K (cal/mol K): 36.458
Atomization energy at 0 K (kcal/mol): -1648.115992978
Atomization energy at 298.15 K (kcal/mol): -1656.8992364511
Atomization enthalpy at 298.15 K (kcal/mol): -1666.382152459
Atomization free energy at 298.15 K (kcal/mol): -1532.942363609