Molecule SMILES: CC(C#C)(C#C)C#C
Rotational constants A, B, C (GHz): 2.07731, 2.07722, 1.47452
Dipole moment mu (Debye): 0.4854
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 936.0356
Zero-point vibrational energy (Hartree): 0.102155
Internal energy at 0 K (Hartree): -308.1507
Internal energy at 298.15 K (Hartree): -308.141739
Enthalpy at 298.15 K (Hartree): -308.140794
Free energy at 298.15 K (Hartree): -308.183503
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1490.262338974
Atomization energy at 298.15 K (kcal/mol): -1497.083989313
Atomization enthalpy at 298.15 K (kcal/mol): -1504.787917306
Atomization free energy at 298.15 K (kcal/mol): -1397.716684145