Molecule SMILES: COC(C#CC)C(C)=O
Rotational constants A, B, C (GHz): 2.15894, 0.99948, 0.80985
Dipole moment mu (Debye): 1.9319
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1529.4431
Zero-point vibrational energy (Hartree): 0.153942
Internal energy at 0 K (Hartree): -423.006253
Internal energy at 298.15 K (Hartree): -422.994671
Enthalpy at 298.15 K (Hartree): -422.993727
Free energy at 298.15 K (Hartree): -423.04661
Heat capacity at 298.15 K (cal/mol K): 37.802
Atomization energy at 0 K (kcal/mol): -1849.2445501491
Atomization energy at 298.15 K (kcal/mol): -1858.86363561
Atomization enthalpy at 298.15 K (kcal/mol): -1869.532543628
Atomization free energy at 298.15 K (kcal/mol): -1725.0580090131