Molecule SMILES: COC(C#C)C#CC
Rotational constants A, B, C (GHz): 2.40245, 1.38913, 0.91519
Dipole moment mu (Debye): 1.8673
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1264.1747
Zero-point vibrational energy (Hartree): 0.126244
Internal energy at 0 K (Hartree): -346.522428
Internal energy at 298.15 K (Hartree): -346.512609
Enthalpy at 298.15 K (Hartree): -346.511665
Free energy at 298.15 K (Hartree): -346.558247
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1586.506531849
Atomization energy at 298.15 K (kcal/mol): -1594.566257445
Atomization enthalpy at 298.15 K (kcal/mol): -1603.456804957
Atomization free energy at 298.15 K (kcal/mol): -1482.22645872