Molecule SMILES: CC(CCO)C#CCO
Rotational constants A, B, C (GHz): 3.24906, 0.54388, 0.48729
Dipole moment mu (Debye): 2.5668
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 2240.0195
Zero-point vibrational energy (Hartree): 0.179673
Internal energy at 0 K (Hartree): -424.186656
Internal energy at 298.15 K (Hartree): -424.175121
Enthalpy at 298.15 K (Hartree): -424.174177
Free energy at 298.15 K (Hartree): -424.225713
Heat capacity at 298.15 K (cal/mol K): 39.428
Atomization energy at 0 K (kcal/mol): -1962.1064363621
Atomization energy at 298.15 K (kcal/mol): -1973.532120234
Atomization enthalpy at 298.15 K (kcal/mol): -1985.387020262
Atomization free energy at 298.15 K (kcal/mol): -1823.733171754