Molecule SMILES: CC(CC#C)(C#C)C#C
Rotational constants A, B, C (GHz): 2.36192, 1.23369, 1.02017
Dipole moment mu (Debye): 0.3484
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1235.2676
Zero-point vibrational energy (Hartree): 0.130536
Internal energy at 0 K (Hartree): -347.44767
Internal energy at 298.15 K (Hartree): -347.437427
Enthalpy at 298.15 K (Hartree): -347.436482
Free energy at 298.15 K (Hartree): -347.482349
Heat capacity at 298.15 K (cal/mol K): 38.061
Atomization energy at 0 K (kcal/mol): -1772.4230158421
Atomization energy at 298.15 K (kcal/mol): -1781.1064853841
Atomization enthalpy at 298.15 K (kcal/mol): -1790.588773883
Atomization free energy at 298.15 K (kcal/mol): -1658.5564877201