Molecule SMILES: CCC(O)C#CC(C)O
Rotational constants A, B, C (GHz): 3.54828, 0.61778, 0.55316
Dipole moment mu (Debye): 1.3102
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 2055.7685
Zero-point vibrational energy (Hartree): 0.178901
Internal energy at 0 K (Hartree): -424.197179
Internal energy at 298.15 K (Hartree): -424.185667
Enthalpy at 298.15 K (Hartree): -424.184723
Free energy at 298.15 K (Hartree): -424.23545
Heat capacity at 298.15 K (cal/mol K): 40.296
Atomization energy at 0 K (kcal/mol): -1968.7097135691
Atomization energy at 298.15 K (kcal/mol): -1980.1498301481
Atomization enthalpy at 298.15 K (kcal/mol): -1992.004730176
Atomization free energy at 298.15 K (kcal/mol): -1829.843226887