Molecule SMILES: CC(N)C(CC#N)C#N
Rotational constants A, B, C (GHz): 2.33679, 1.11791, 0.80673
Dipole moment mu (Debye): 7.4743
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1400.2788
Zero-point vibrational energy (Hartree): 0.146762
Internal energy at 0 K (Hartree): -398.150493
Internal energy at 298.15 K (Hartree): -398.140349
Enthalpy at 298.15 K (Hartree): -398.139405
Free energy at 298.15 K (Hartree): -398.18615
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1766.953019889
Atomization energy at 298.15 K (kcal/mol): -1776.5852830391
Atomization enthalpy at 298.15 K (kcal/mol): -1786.661195052
Atomization free energy at 298.15 K (kcal/mol): -1646.090393926