Molecule SMILES: CC(O)C#CC(C)=O
Rotational constants A, B, C (GHz): 4.57828, 0.85912, 0.76252
Dipole moment mu (Debye): 2.6675
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1473.128
Zero-point vibrational energy (Hartree): 0.126795
Internal energy at 0 K (Hartree): -383.728824
Internal energy at 298.15 K (Hartree): -383.71912
Enthalpy at 298.15 K (Hartree): -383.718176
Free energy at 298.15 K (Hartree): -383.764821
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1579.34602665
Atomization energy at 298.15 K (kcal/mol): -1587.477288272
Atomization enthalpy at 298.15 K (kcal/mol): -1596.367835784
Atomization free energy at 298.15 K (kcal/mol): -1474.921626451