Molecule SMILES: CC(O)C(O)C#CC=O
Rotational constants A, B, C (GHz): 3.40735, 0.71799, 0.62108
Dipole moment mu (Debye): 3.4802
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1744.45
Zero-point vibrational energy (Hartree): 0.131485
Internal energy at 0 K (Hartree): -458.929299
Internal energy at 298.15 K (Hartree): -458.91855
Enthalpy at 298.15 K (Hartree): -458.917606
Free energy at 298.15 K (Hartree): -458.966396
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -1664.6219897141
Atomization energy at 298.15 K (kcal/mol): -1672.986057175
Atomization enthalpy at 298.15 K (kcal/mol): -1682.468973183
Atomization free energy at 298.15 K (kcal/mol): -1551.504707338