Molecule SMILES: CC(=O)COC(=O)C#C
Rotational constants A, B, C (GHz): 4.33724, 0.876, 0.86069
Dipole moment mu (Debye): 2.7302
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1377.3829
Zero-point vibrational energy (Hartree): 0.108142
Internal energy at 0 K (Hartree): -457.76925
Internal energy at 298.15 K (Hartree): -457.759542
Enthalpy at 298.15 K (Hartree): -457.758598
Free energy at 298.15 K (Hartree): -457.805283
Heat capacity at 298.15 K (cal/mol K): 33.018
Atomization energy at 0 K (kcal/mol): -1564.5324216871
Atomization energy at 298.15 K (kcal/mol): -1571.772620529
Atomization enthalpy at 298.15 K (kcal/mol): -1580.069544527
Atomization free energy at 298.15 K (kcal/mol): -1464.118431507