Molecule SMILES: CC(C#C)C(CO)C=O
Rotational constants A, B, C (GHz): 2.19115, 1.21477, 0.82392
Dipole moment mu (Debye): 3.0087
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1378.8512
Zero-point vibrational energy (Hartree): 0.154734
Internal energy at 0 K (Hartree): -422.992605
Internal energy at 298.15 K (Hartree): -422.98176
Enthalpy at 298.15 K (Hartree): -422.980816
Free energy at 298.15 K (Hartree): -423.02942
Heat capacity at 298.15 K (cal/mol K): 37.828
Atomization energy at 0 K (kcal/mol): -1840.6803073171
Atomization energy at 298.15 K (kcal/mol): -1850.7618669111
Atomization enthalpy at 298.15 K (kcal/mol): -1861.430774929
Atomization free energy at 298.15 K (kcal/mol): -1714.2711293031