Molecule SMILES: C#CC(=O)CCO
Rotational constants A, B, C (GHz): 6.77844, 1.31011, 1.11294
Dipole moment mu (Debye): 1.4015
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 982.9256
Zero-point vibrational energy (Hartree): 0.098667
Internal energy at 0 K (Hartree): -344.424745
Internal energy at 298.15 K (Hartree): -344.416715
Enthalpy at 298.15 K (Hartree): -344.415771
Free energy at 298.15 K (Hartree): -344.457536
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1292.724388301
Atomization energy at 298.15 K (kcal/mol): -1299.2398142481
Atomization enthalpy at 298.15 K (kcal/mol): -1306.352001254
Atomization free energy at 298.15 K (kcal/mol): -1208.7862744251