Molecule SMILES: CC(O)(C=O)C#C
Rotational constants A, B, C (GHz): 3.39236, 2.26298, 1.92411
Dipole moment mu (Debye): 2.8796
Isotropic polarizability alpha (Bohr^3): 56.49
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 722.6594
Zero-point vibrational energy (Hartree): 0.097041
Internal energy at 0 K (Hartree): -344.421383
Internal energy at 298.15 K (Hartree): -344.413132
Enthalpy at 298.15 K (Hartree): -344.412188
Free energy at 298.15 K (Hartree): -344.453615
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1290.614703043
Atomization energy at 298.15 K (kcal/mol): -1296.991449501
Atomization enthalpy at 298.15 K (kcal/mol): -1304.103636507
Atomization free energy at 298.15 K (kcal/mol): -1206.325811636