Molecule SMILES: CC(C)OCC(O)C#C
Rotational constants A, B, C (GHz): 2.70646, 0.86013, 0.68558
Dipole moment mu (Debye): 2.0014
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1673.6355
Zero-point vibrational energy (Hartree): 0.177855
Internal energy at 0 K (Hartree): -424.182159
Internal energy at 298.15 K (Hartree): -424.170902
Enthalpy at 298.15 K (Hartree): -424.169958
Free energy at 298.15 K (Hartree): -424.219673
Heat capacity at 298.15 K (cal/mol K): 39.982
Atomization energy at 0 K (kcal/mol): -1959.2845283891
Atomization energy at 298.15 K (kcal/mol): -1970.884659763
Atomization enthalpy at 298.15 K (kcal/mol): -1982.739559791
Atomization free energy at 298.15 K (kcal/mol): -1819.943017394