Molecule SMILES: COCC(C#C)C#C
Rotational constants A, B, C (GHz): 2.852, 1.35017, 0.96163
Dipole moment mu (Debye): 1.3535
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1196.3745
Zero-point vibrational energy (Hartree): 0.126495
Internal energy at 0 K (Hartree): -346.514658
Internal energy at 298.15 K (Hartree): -346.505286
Enthalpy at 298.15 K (Hartree): -346.504341
Free energy at 298.15 K (Hartree): -346.549018
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1581.630786919
Atomization energy at 298.15 K (kcal/mol): -1589.971009038
Atomization enthalpy at 298.15 K (kcal/mol): -1598.860929041
Atomization free energy at 298.15 K (kcal/mol): -1476.435178159