Molecule SMILES: CC#CC(CO)C(C)=O
Rotational constants A, B, C (GHz): 2.28291, 0.99274, 0.73051
Dipole moment mu (Debye): 3.7692
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1569.0407
Zero-point vibrational energy (Hartree): 0.155579
Internal energy at 0 K (Hartree): -423.023697
Internal energy at 298.15 K (Hartree): -423.012765
Enthalpy at 298.15 K (Hartree): -423.011821
Free energy at 298.15 K (Hartree): -423.061822
Heat capacity at 298.15 K (cal/mol K): 37.27
Atomization energy at 0 K (kcal/mol): -1860.1908171451
Atomization energy at 298.15 K (kcal/mol): -1870.2177834561
Atomization enthalpy at 298.15 K (kcal/mol): -1880.886691474
Atomization free energy at 298.15 K (kcal/mol): -1734.6036759211