Molecule SMILES: CC(C)(CO)C#CCO
Rotational constants A, B, C (GHz): 3.18219, 0.67382, 0.6567
Dipole moment mu (Debye): 1.0433
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1817.2182
Zero-point vibrational energy (Hartree): 0.178848
Internal energy at 0 K (Hartree): -424.190821
Internal energy at 298.15 K (Hartree): -424.179213
Enthalpy at 298.15 K (Hartree): -424.178269
Free energy at 298.15 K (Hartree): -424.229076
Heat capacity at 298.15 K (cal/mol K): 40.591
Atomization energy at 0 K (kcal/mol): -1964.7200113471
Atomization energy at 298.15 K (kcal/mol): -1976.099887062
Atomization enthalpy at 298.15 K (kcal/mol): -1987.95478709
Atomization free energy at 298.15 K (kcal/mol): -1825.8434845211