Molecule SMILES: NCC(N)C#N
Rotational constants A, B, C (GHz): 7.05534, 2.24882, 1.81798
Dipole moment mu (Debye): 4.8739
Isotropic polarizability alpha (Bohr^3): 50.26
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 658.1766
Zero-point vibrational energy (Hartree): 0.109366
Internal energy at 0 K (Hartree): -282.667163
Internal energy at 298.15 K (Hartree): -282.660209
Enthalpy at 298.15 K (Hartree): -282.659265
Free energy at 298.15 K (Hartree): -282.697592
Heat capacity at 298.15 K (cal/mol K): 24.235
Atomization energy at 0 K (kcal/mol): -1175.545867677
Atomization energy at 298.15 K (kcal/mol): -1182.73523829
Atomization enthalpy at 298.15 K (kcal/mol): -1189.848052805
Atomization free energy at 298.15 K (kcal/mol): -1092.154941649