Molecule SMILES: CC(CO)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.98086, 0.72207, 0.66904
Dipole moment mu (Debye): 3.9044
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1677.7437
Zero-point vibrational energy (Hartree): 0.155029
Internal energy at 0 K (Hartree): -423.002865
Internal energy at 298.15 K (Hartree): -422.992177
Enthalpy at 298.15 K (Hartree): -422.991233
Free energy at 298.15 K (Hartree): -423.039467
Heat capacity at 298.15 K (cal/mol K): 37.564
Atomization energy at 0 K (kcal/mol): -1847.1185496571
Atomization energy at 298.15 K (kcal/mol): -1857.2986281641
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9675361821
Atomization free energy at 298.15 K (kcal/mol): -1720.575712226