Molecule SMILES: CC(C#N)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.10898, 1.41824, 0.88041
Dipole moment mu (Debye): 3.6688
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1266.5386
Zero-point vibrational energy (Hartree): 0.120631
Internal energy at 0 K (Hartree): -363.554124
Internal energy at 298.15 K (Hartree): -363.544242
Enthalpy at 298.15 K (Hartree): -363.543298
Free energy at 298.15 K (Hartree): -363.588998
Heat capacity at 298.15 K (cal/mol K): 35.502
Atomization energy at 0 K (kcal/mol): -1690.619687584
Atomization energy at 298.15 K (kcal/mol): -1698.640507622
Atomization enthalpy at 298.15 K (kcal/mol): -1707.530427625
Atomization free energy at 298.15 K (kcal/mol): -1583.252897684