Molecule SMILES: CC(C#C)C#C
Rotational constants A, B, C (GHz): 5.48874, 2.75881, 1.95689
Dipole moment mu (Debye): 0.6022
Isotropic polarizability alpha (Bohr^3): 56.95
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 627.8377
Zero-point vibrational energy (Hartree): 0.093567
Internal energy at 0 K (Hartree): -232.02593
Internal energy at 298.15 K (Hartree): -232.019028
Enthalpy at 298.15 K (Hartree): -232.018084
Free energy at 298.15 K (Hartree): -232.056008
Heat capacity at 298.15 K (cal/mol K): 24.829
Atomization energy at 0 K (kcal/mol): -1219.66414294
Atomization energy at 298.15 K (kcal/mol): -1225.999473804
Atomization enthalpy at 298.15 K (kcal/mol): -1232.519292314
Atomization free energy at 298.15 K (kcal/mol): -1143.662762896