Molecule SMILES: CC(O)COC(C)C#C
Rotational constants A, B, C (GHz): 2.8097, 0.83007, 0.66968
Dipole moment mu (Debye): 1.7892
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1696.9927
Zero-point vibrational energy (Hartree): 0.17813
Internal energy at 0 K (Hartree): -424.18402
Internal energy at 298.15 K (Hartree): -424.172914
Enthalpy at 298.15 K (Hartree): -424.17197
Free energy at 298.15 K (Hartree): -424.220817
Heat capacity at 298.15 K (cal/mol K): 39.855
Atomization energy at 0 K (kcal/mol): -1960.452322638
Atomization energy at 298.15 K (kcal/mol): -1972.147207871
Atomization enthalpy at 298.15 K (kcal/mol): -1984.002107899
Atomization free energy at 298.15 K (kcal/mol): -1820.6608876901