Molecule SMILES: CC#CC(O)C(C)C=O
Rotational constants A, B, C (GHz): 3.20812, 0.78996, 0.6828
Dipole moment mu (Debye): 3.8356
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1669.064
Zero-point vibrational energy (Hartree): 0.154658
Internal energy at 0 K (Hartree): -423.009799
Internal energy at 298.15 K (Hartree): -422.998566
Enthalpy at 298.15 K (Hartree): -422.997622
Free energy at 298.15 K (Hartree): -423.047999
Heat capacity at 298.15 K (cal/mol K): 37.963
Atomization energy at 0 K (kcal/mol): -1851.4696970631
Atomization energy at 298.15 K (kcal/mol): -1861.307783165
Atomization enthalpy at 298.15 K (kcal/mol): -1871.976691183
Atomization free energy at 298.15 K (kcal/mol): -1725.929619014