Molecule SMILES: CC(O)C#CC(O)C=O
Rotational constants A, B, C (GHz): 3.33262, 0.65216, 0.63726
Dipole moment mu (Debye): 3.0882
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1803.5364
Zero-point vibrational energy (Hartree): 0.131823
Internal energy at 0 K (Hartree): -458.930161
Internal energy at 298.15 K (Hartree): -458.919712
Enthalpy at 298.15 K (Hartree): -458.918768
Free energy at 298.15 K (Hartree): -458.96784
Heat capacity at 298.15 K (cal/mol K): 35.916
Atomization energy at 0 K (kcal/mol): -1665.1629024721
Atomization energy at 298.15 K (kcal/mol): -1673.715222633
Atomization enthalpy at 298.15 K (kcal/mol): -1683.198138641
Atomization free energy at 298.15 K (kcal/mol): -1552.4108303341