Molecule SMILES: OCCC(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.39274, 0.95952, 0.72567
Dipole moment mu (Debye): 2.4986
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1506.4425
Zero-point vibrational energy (Hartree): 0.132029
Internal energy at 0 K (Hartree): -458.930528
Internal energy at 298.15 K (Hartree): -458.920297
Enthalpy at 298.15 K (Hartree): -458.919353
Free energy at 298.15 K (Hartree): -458.966569
Heat capacity at 298.15 K (cal/mol K): 35.79
Atomization energy at 0 K (kcal/mol): -1665.3931982751
Atomization energy at 298.15 K (kcal/mol): -1674.082315398
Atomization enthalpy at 298.15 K (kcal/mol): -1683.565231406
Atomization free energy at 298.15 K (kcal/mol): -1551.613266395