Molecule SMILES: OC(CCC=O)C#C
Rotational constants A, B, C (GHz): 5.28222, 0.83988, 0.75778
Dipole moment mu (Debye): 3.0942
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1418.5151
Zero-point vibrational energy (Hartree): 0.126746
Internal energy at 0 K (Hartree): -383.70834
Internal energy at 298.15 K (Hartree): -383.699071
Enthalpy at 298.15 K (Hartree): -383.698126
Free energy at 298.15 K (Hartree): -383.743156
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1566.4921322941
Atomization energy at 298.15 K (kcal/mol): -1574.896360331
Atomization enthalpy at 298.15 K (kcal/mol): -1583.786280334
Atomization free energy at 298.15 K (kcal/mol): -1461.3266439661