Molecule SMILES: CNCC(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.56221, 1.0065, 0.86756
Dipole moment mu (Debye): 3.9591
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1449.8457
Zero-point vibrational energy (Hartree): 0.18293
Internal energy at 0 K (Hartree): -416.574352
Internal energy at 298.15 K (Hartree): -416.563533
Enthalpy at 298.15 K (Hartree): -416.562588
Free energy at 298.15 K (Hartree): -416.610094
Heat capacity at 298.15 K (cal/mol K): 38.99
Atomization energy at 0 K (kcal/mol): -1883.638945948
Atomization energy at 298.15 K (kcal/mol): -1895.512671246
Atomization enthalpy at 298.15 K (kcal/mol): -1907.366943765
Atomization free energy at 298.15 K (kcal/mol): -1742.465108673