Molecule SMILES: C(C(=O)C#CC=O)O
Rotational constants A, B, C (GHz): 6.85903, 0.76098, 0.7053
Dipole moment mu (Debye): 3.7154
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1471.3213
Zero-point vibrational energy (Hartree): 0.079822
Internal energy at 0 K (Hartree): -418.446501
Internal energy at 298.15 K (Hartree): -418.437577
Enthalpy at 298.15 K (Hartree): -418.436632
Free energy at 298.15 K (Hartree): -418.48169
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1266.1951903081
Atomization energy at 298.15 K (kcal/mol): -1271.261070465
Atomization enthalpy at 298.15 K (kcal/mol): -1277.779006448
Atomization free energy at 298.15 K (kcal/mol): -1187.749662709