Molecule SMILES: CC(C)OC(CO)C#C
Rotational constants A, B, C (GHz): 2.10473, 1.17153, 0.83824
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1444.7794
Zero-point vibrational energy (Hartree): 0.178346
Internal energy at 0 K (Hartree): -424.182408
Internal energy at 298.15 K (Hartree): -424.171439
Enthalpy at 298.15 K (Hartree): -424.170495
Free energy at 298.15 K (Hartree): -424.21936
Heat capacity at 298.15 K (cal/mol K): 39.533
Atomization energy at 0 K (kcal/mol): -1959.4407781301
Atomization energy at 298.15 K (kcal/mol): -1971.2216320961
Atomization enthalpy at 298.15 K (kcal/mol): -1983.076532124
Atomization free energy at 298.15 K (kcal/mol): -1819.746607077