Molecule SMILES: COC(CO)C#CC#C
Rotational constants A, B, C (GHz): 3.00026, 0.75054, 0.61649
Dipole moment mu (Debye): 1.8395
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1741.734
Zero-point vibrational energy (Hartree): 0.132619
Internal energy at 0 K (Hartree): -421.752697
Internal energy at 298.15 K (Hartree): -421.742488
Enthalpy at 298.15 K (Hartree): -421.741544
Free energy at 298.15 K (Hartree): -421.788488
Heat capacity at 298.15 K (cal/mol K): 35.971
Atomization energy at 0 K (kcal/mol): -1690.4784980591
Atomization energy at 298.15 K (kcal/mol): -1699.182047889
Atomization enthalpy at 298.15 K (kcal/mol): -1708.664963897
Atomization free energy at 298.15 K (kcal/mol): -1576.797712601