Molecule SMILES: CC(COC)(C#C)C#C
Rotational constants A, B, C (GHz): 2.1338, 1.16292, 0.96105
Dipole moment mu (Debye): 1.2688
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1348.9351
Zero-point vibrational energy (Hartree): 0.15417
Internal energy at 0 K (Hartree): -385.804891
Internal energy at 298.15 K (Hartree): -385.794068
Enthalpy at 298.15 K (Hartree): -385.793124
Free energy at 298.15 K (Hartree): -385.84064
Heat capacity at 298.15 K (cal/mol K): 38.892
Atomization energy at 0 K (kcal/mol): -1859.563935654
Atomization energy at 298.15 K (kcal/mol): -1869.659927955
Atomization enthalpy at 298.15 K (kcal/mol): -1880.328835973
Atomization free energy at 298.15 K (kcal/mol): -1732.7418567181