Molecule SMILES: CCC#CC(O)C(C)=O
Rotational constants A, B, C (GHz): 2.99711, 0.73911, 0.64915
Dipole moment mu (Debye): 3.3017
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1786.6853
Zero-point vibrational energy (Hartree): 0.155347
Internal energy at 0 K (Hartree): -423.021894
Internal energy at 298.15 K (Hartree): -423.010969
Enthalpy at 298.15 K (Hartree): -423.010025
Free energy at 298.15 K (Hartree): -423.060074
Heat capacity at 298.15 K (cal/mol K): 37.342
Atomization energy at 0 K (kcal/mol): -1859.059418418
Atomization energy at 298.15 K (kcal/mol): -1869.0907772921
Atomization enthalpy at 298.15 K (kcal/mol): -1879.75968531
Atomization free energy at 298.15 K (kcal/mol): -1733.506790189