Molecule SMILES: C(=O)C#CC=O
Rotational constants A, B, C (GHz): 27.62689, 1.33139, 1.32381
Dipole moment mu (Debye): 2.3737
Isotropic polarizability alpha (Bohr^3): 48.1
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 801.4852
Zero-point vibrational energy (Hartree): 0.0471
Internal energy at 0 K (Hartree): -303.940271
Internal energy at 298.15 K (Hartree): -303.933923
Enthalpy at 298.15 K (Hartree): -303.932979
Free energy at 298.15 K (Hartree): -303.970909
Heat capacity at 298.15 K (cal/mol K): 19.025
Atomization energy at 0 K (kcal/mol): -893.245883811
Atomization energy at 298.15 K (kcal/mol): -896.373388667
Atomization enthalpy at 298.15 K (kcal/mol): -900.521223157
Atomization free energy at 298.15 K (kcal/mol): -843.825785007