Molecule SMILES: C#CC(=O)CCCCO
Rotational constants A, B, C (GHz): 5.73633, 0.51276, 0.47619
Dipole moment mu (Debye): 1.3738
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 2194.9972
Zero-point vibrational energy (Hartree): 0.155471
Internal energy at 0 K (Hartree): -423.002281
Internal energy at 298.15 K (Hartree): -422.991536
Enthalpy at 298.15 K (Hartree): -422.990592
Free energy at 298.15 K (Hartree): -423.039536
Heat capacity at 298.15 K (cal/mol K): 36.936
Atomization energy at 0 K (kcal/mol): -1846.7520844011
Atomization energy at 298.15 K (kcal/mol): -1856.896394895
Atomization enthalpy at 298.15 K (kcal/mol): -1867.565302913
Atomization free energy at 298.15 K (kcal/mol): -1720.6190103471