Molecule SMILES: C(CC#N)CC(=O)C#N
Rotational constants A, B, C (GHz): 6.27235, 0.57413, 0.53111
Dipole moment mu (Debye): 2.69
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.3115
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1890.2107
Zero-point vibrational energy (Hartree): 0.110734
Internal energy at 0 K (Hartree): -416.844746
Internal energy at 298.15 K (Hartree): -416.835237
Enthalpy at 298.15 K (Hartree): -416.834293
Free energy at 298.15 K (Hartree): -416.880812
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1587.7075840751
Atomization energy at 298.15 K (kcal/mol): -1595.072657208
Atomization enthalpy at 298.15 K (kcal/mol): -1603.369581206
Atomization free energy at 298.15 K (kcal/mol): -1487.2101351981