Molecule SMILES: COC(C#C)C#C
Rotational constants A, B, C (GHz): 3.33382, 2.32693, 1.43506
Dipole moment mu (Debye): 1.2257
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 820.8154
Zero-point vibrational energy (Hartree): 0.097903
Internal energy at 0 K (Hartree): -307.221351
Internal energy at 298.15 K (Hartree): -307.21338
Enthalpy at 298.15 K (Hartree): -307.212436
Free energy at 298.15 K (Hartree): -307.253368
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1301.7686755181
Atomization energy at 298.15 K (kcal/mol): -1308.321752005
Atomization enthalpy at 298.15 K (kcal/mol): -1315.433939011
Atomization free energy at 298.15 K (kcal/mol): -1217.600893348