Molecule SMILES: CC#CC(C)(O)C(C)=O
Rotational constants A, B, C (GHz): 2.16047, 1.04271, 0.96244
Dipole moment mu (Debye): 3.359
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1406.2135
Zero-point vibrational energy (Hartree): 0.153468
Internal energy at 0 K (Hartree): -423.023917
Internal energy at 298.15 K (Hartree): -423.012375
Enthalpy at 298.15 K (Hartree): -423.011431
Free energy at 298.15 K (Hartree): -423.06239
Heat capacity at 298.15 K (cal/mol K): 39.444
Atomization energy at 0 K (kcal/mol): -1860.3288691251
Atomization energy at 298.15 K (kcal/mol): -1869.9730549461
Atomization enthalpy at 298.15 K (kcal/mol): -1880.6419629641
Atomization free energy at 298.15 K (kcal/mol): -1734.9601010331