Molecule SMILES: CC(=O)C#C
Rotational constants A, B, C (GHz): 10.21876, 4.04324, 2.94978
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 42.02
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 416.7799
Zero-point vibrational energy (Hartree): 0.065175
Internal energy at 0 K (Hartree): -229.927277
Internal energy at 298.15 K (Hartree): -229.921622
Enthalpy at 298.15 K (Hartree): -229.920677
Free energy at 298.15 K (Hartree): -229.955843
Heat capacity at 298.15 K (cal/mol K): 18.723
Atomization energy at 0 K (kcal/mol): -925.273315662
Atomization energy at 298.15 K (kcal/mol): -929.724236999
Atomization enthalpy at 298.15 K (kcal/mol): -934.465067494
Atomization free energy at 298.15 K (kcal/mol): -870.565198515