Molecule SMILES: CC(C#CCO)C(C)=O
Rotational constants A, B, C (GHz): 3.06193, 0.69812, 0.64049
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1788.0759
Zero-point vibrational energy (Hartree): 0.155144
Internal energy at 0 K (Hartree): -423.013193
Internal energy at 298.15 K (Hartree): -423.001978
Enthalpy at 298.15 K (Hartree): -423.001033
Free energy at 298.15 K (Hartree): -423.052454
Heat capacity at 298.15 K (cal/mol K): 37.8
Atomization energy at 0 K (kcal/mol): -1853.5994626091
Atomization energy at 298.15 K (kcal/mol): -1863.4488438731
Atomization enthalpy at 298.15 K (kcal/mol): -1874.117124382
Atomization free energy at 298.15 K (kcal/mol): -1728.7251716091