Molecule SMILES: CC#CC(O)C(C)=O
Rotational constants A, B, C (GHz): 3.20876, 1.19869, 0.96957
Dipole moment mu (Debye): 3.2819
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1227.2522
Zero-point vibrational energy (Hartree): 0.126434
Internal energy at 0 K (Hartree): -383.734091
Internal energy at 298.15 K (Hartree): -383.724258
Enthalpy at 298.15 K (Hartree): -383.723314
Free energy at 298.15 K (Hartree): -383.771072
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1582.651116553
Atomization energy at 298.15 K (kcal/mol): -1590.7014295141
Atomization enthalpy at 298.15 K (kcal/mol): -1599.591977026
Atomization free energy at 298.15 K (kcal/mol): -1478.84418521