Molecule SMILES: CCC(O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.58597, 1.714, 1.41519
Dipole moment mu (Debye): 2.8019
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 963.614
Zero-point vibrational energy (Hartree): 0.125667
Internal energy at 0 K (Hartree): -383.709712
Internal energy at 298.15 K (Hartree): -383.70021
Enthalpy at 298.15 K (Hartree): -383.699266
Free energy at 298.15 K (Hartree): -383.743622
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1567.3530746421
Atomization energy at 298.15 K (kcal/mol): -1575.611093082
Atomization enthalpy at 298.15 K (kcal/mol): -1584.5016405941
Atomization free energy at 298.15 K (kcal/mol): -1461.61906316