Molecule SMILES: CC(CC=O)C#CCO
Rotational constants A, B, C (GHz): 4.46526, 0.53716, 0.50419
Dipole moment mu (Debye): 2.9417
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 2132.8121
Zero-point vibrational energy (Hartree): 0.155129
Internal energy at 0 K (Hartree): -422.998666
Internal energy at 298.15 K (Hartree): -422.987572
Enthalpy at 298.15 K (Hartree): -422.986628
Free energy at 298.15 K (Hartree): -423.037778
Heat capacity at 298.15 K (cal/mol K): 37.084
Atomization energy at 0 K (kcal/mol): -1844.4836393661
Atomization energy at 298.15 K (kcal/mol): -1854.408949219
Atomization enthalpy at 298.15 K (kcal/mol): -1865.077857237
Atomization free energy at 298.15 K (kcal/mol): -1719.515849525