Molecule SMILES: CC(O)(CO)C#CC#C
Rotational constants A, B, C (GHz): 3.94199, 0.70469, 0.68189
Dipole moment mu (Debye): 1.836
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1665.0257
Zero-point vibrational energy (Hartree): 0.131865
Internal energy at 0 K (Hartree): -421.767323
Internal energy at 298.15 K (Hartree): -421.757006
Enthalpy at 298.15 K (Hartree): -421.756062
Free energy at 298.15 K (Hartree): -421.802491
Heat capacity at 298.15 K (cal/mol K): 37.695
Atomization energy at 0 K (kcal/mol): -1699.656444693
Atomization energy at 298.15 K (kcal/mol): -1708.2922235511
Atomization enthalpy at 298.15 K (kcal/mol): -1717.775139559
Atomization free energy at 298.15 K (kcal/mol): -1585.584721128