Molecule SMILES: CCC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 3.16647, 0.73339, 0.61327
Dipole moment mu (Debye): 5.108
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1748.0137
Zero-point vibrational energy (Hartree): 0.121884
Internal energy at 0 K (Hartree): -363.567585
Internal energy at 298.15 K (Hartree): -363.55776
Enthalpy at 298.15 K (Hartree): -363.556816
Free energy at 298.15 K (Hartree): -363.603032
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -1699.0665862331
Atomization energy at 298.15 K (kcal/mol): -1707.1231742841
Atomization enthalpy at 298.15 K (kcal/mol): -1716.013094287
Atomization free energy at 298.15 K (kcal/mol): -1592.0593589901