Molecule SMILES: CC(CO)C(O)C#C
Rotational constants A, B, C (GHz): 3.73927, 1.16385, 1.05635
Dipole moment mu (Debye): 0.3961
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1158.7342
Zero-point vibrational energy (Hartree): 0.15027
Internal energy at 0 K (Hartree): -384.895434
Internal energy at 298.15 K (Hartree): -384.885511
Enthalpy at 298.15 K (Hartree): -384.884567
Free energy at 298.15 K (Hartree): -384.929952
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1683.5526812261
Atomization energy at 298.15 K (kcal/mol): -1693.323623865
Atomization enthalpy at 298.15 K (kcal/mol): -1703.400163387
Atomization free energy at 298.15 K (kcal/mol): -1564.829233444