Molecule SMILES: CC(O)(C#C)C(O)C=O
Rotational constants A, B, C (GHz): 2.78793, 1.18409, 1.03794
Dipole moment mu (Debye): 2.5128
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1189.4023
Zero-point vibrational energy (Hartree): 0.130615
Internal energy at 0 K (Hartree): -458.929484
Internal energy at 298.15 K (Hartree): -458.919251
Enthalpy at 298.15 K (Hartree): -458.918307
Free energy at 298.15 K (Hartree): -458.964376
Heat capacity at 298.15 K (cal/mol K): 37.115
Atomization energy at 0 K (kcal/mol): -1664.7380788791
Atomization energy at 298.15 K (kcal/mol): -1673.4259409841
Atomization enthalpy at 298.15 K (kcal/mol): -1682.908856992
Atomization free energy at 298.15 K (kcal/mol): -1550.2371391581