Molecule SMILES: COC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 1.68738, 1.49074, 1.17687
Dipole moment mu (Debye): 1.9132
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1165.9302
Zero-point vibrational energy (Hartree): 0.10727
Internal energy at 0 K (Hartree): -420.541707
Internal energy at 298.15 K (Hartree): -420.53166
Enthalpy at 298.15 K (Hartree): -420.530716
Free energy at 298.15 K (Hartree): -420.577542
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1558.422994063
Atomization energy at 298.15 K (kcal/mol): -1565.4510948631
Atomization enthalpy at 298.15 K (kcal/mol): -1573.748018861
Atomization free energy at 298.15 K (kcal/mol): -1458.1407807731