Molecule SMILES: CC#CC(C)(O)C#C
Rotational constants A, B, C (GHz): 3.02837, 1.23501, 1.06771
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1186.6547
Zero-point vibrational energy (Hartree): 0.125763
Internal energy at 0 K (Hartree): -346.539869
Internal energy at 298.15 K (Hartree): -346.529942
Enthalpy at 298.15 K (Hartree): -346.528998
Free energy at 298.15 K (Hartree): -346.575507
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1597.4509163181
Atomization energy at 298.15 K (kcal/mol): -1605.4428709421
Atomization enthalpy at 298.15 K (kcal/mol): -1614.333418454
Atomization free energy at 298.15 K (kcal/mol): -1493.0572640601