Molecule SMILES: C(CO)C#CC=O
Rotational constants A, B, C (GHz): 19.62795, 0.7952, 0.77157
Dipole moment mu (Debye): 4.3058
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1356.4654
Zero-point vibrational energy (Hartree): 0.099298
Internal energy at 0 K (Hartree): -344.425164
Internal energy at 298.15 K (Hartree): -344.416864
Enthalpy at 298.15 K (Hartree): -344.41592
Free energy at 298.15 K (Hartree): -344.459221
Heat capacity at 298.15 K (cal/mol K): 26.473
Atomization energy at 0 K (kcal/mol): -1292.987314572
Atomization energy at 298.15 K (kcal/mol): -1299.333313089
Atomization enthalpy at 298.15 K (kcal/mol): -1306.445500095
Atomization free energy at 298.15 K (kcal/mol): -1209.84362709