Molecule SMILES: CC(O)C#CC(C)O
Rotational constants A, B, C (GHz): 4.07988, 0.86774, 0.76201
Dipole moment mu (Debye): 1.2745
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1507.4907
Zero-point vibrational energy (Hartree): 0.15057
Internal energy at 0 K (Hartree): -384.907963
Internal energy at 298.15 K (Hartree): -384.897847
Enthalpy at 298.15 K (Hartree): -384.896903
Free energy at 298.15 K (Hartree): -384.943899
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1691.4147414871
Atomization energy at 298.15 K (kcal/mol): -1701.064574889
Atomization enthalpy at 298.15 K (kcal/mol): -1711.141114411
Atomization free energy at 298.15 K (kcal/mol): -1573.581101467