Molecule SMILES: CC#CC(O)CCC=O
Rotational constants A, B, C (GHz): 3.81554, 0.56723, 0.51187
Dipole moment mu (Debye): 4.0103
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2108.1589
Zero-point vibrational energy (Hartree): 0.154971
Internal energy at 0 K (Hartree): -423.00927
Internal energy at 298.15 K (Hartree): -422.998073
Enthalpy at 298.15 K (Hartree): -422.997129
Free energy at 298.15 K (Hartree): -423.048817
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -1851.1377448021
Atomization energy at 298.15 K (kcal/mol): -1860.998421228
Atomization enthalpy at 298.15 K (kcal/mol): -1871.667329246
Atomization free energy at 298.15 K (kcal/mol): -1726.442921376