Molecule SMILES: CCC#CC(N)C#N
Rotational constants A, B, C (GHz): 3.59306, 0.94296, 0.81061
Dipole moment mu (Debye): 2.9515
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1423.4215
Zero-point vibrational energy (Hartree): 0.129645
Internal energy at 0 K (Hartree): -342.761667
Internal energy at 298.15 K (Hartree): -342.752268
Enthalpy at 298.15 K (Hartree): -342.751324
Free energy at 298.15 K (Hartree): -342.797421
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1575.756047661
Atomization energy at 298.15 K (kcal/mol): -1584.0786995281
Atomization enthalpy at 298.15 K (kcal/mol): -1592.96924704
Atomization free energy at 298.15 K (kcal/mol): -1471.074996281