Molecule SMILES: CCOC1(CC1O)C#C
Rotational constants A, B, C (GHz): 1.8367, 1.40694, 0.93155
Dipole moment mu (Debye): 2.2712
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1326.284
Zero-point vibrational energy (Hartree): 0.155286
Internal energy at 0 K (Hartree): -422.963374
Internal energy at 298.15 K (Hartree): -422.953298
Enthalpy at 298.15 K (Hartree): -422.952354
Free energy at 298.15 K (Hartree): -422.998498
Heat capacity at 298.15 K (cal/mol K): 37.071
Atomization energy at 0 K (kcal/mol): -1822.3375917381
Atomization energy at 298.15 K (kcal/mol): -1832.9017057531
Atomization enthalpy at 298.15 K (kcal/mol): -1843.570613771
Atomization free energy at 298.15 K (kcal/mol): -1694.867296005