Molecule SMILES: CC(CO)(CC#C)C=O
Rotational constants A, B, C (GHz): 2.84155, 1.06571, 0.94677
Dipole moment mu (Debye): 2.552
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1300.089
Zero-point vibrational energy (Hartree): 0.155428
Internal energy at 0 K (Hartree): -423.00114
Internal energy at 298.15 K (Hartree): -422.990883
Enthalpy at 298.15 K (Hartree): -422.989938
Free energy at 298.15 K (Hartree): -423.036174
Heat capacity at 298.15 K (cal/mol K): 37.381
Atomization energy at 0 K (kcal/mol): -1846.0360966321
Atomization energy at 298.15 K (kcal/mol): -1856.486631518
Atomization enthalpy at 298.15 K (kcal/mol): -1867.154912027
Atomization free energy at 298.15 K (kcal/mol): -1718.509325089