Molecule SMILES: CC(O)CC#CC#C
Rotational constants A, B, C (GHz): 6.77349, 0.75472, 0.70367
Dipole moment mu (Debye): 1.3787
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1541.9076
Zero-point vibrational energy (Hartree): 0.127363
Internal energy at 0 K (Hartree): -346.554037
Internal energy at 298.15 K (Hartree): -346.544786
Enthalpy at 298.15 K (Hartree): -346.543842
Free energy at 298.15 K (Hartree): -346.588162
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1606.34146383
Atomization energy at 298.15 K (kcal/mol): -1614.757614538
Atomization enthalpy at 298.15 K (kcal/mol): -1623.64816205
Atomization free energy at 298.15 K (kcal/mol): -1500.998390455