Molecule SMILES: CC1OC(CC1O)C#C
Rotational constants A, B, C (GHz): 3.24631, 1.13297, 0.93762
Dipole moment mu (Debye): 2.743
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1279.0518
Zero-point vibrational energy (Hartree): 0.15748
Internal energy at 0 K (Hartree): -422.995491
Internal energy at 298.15 K (Hartree): -422.986156
Enthalpy at 298.15 K (Hartree): -422.985212
Free energy at 298.15 K (Hartree): -423.029813
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1842.4912982911
Atomization energy at 298.15 K (kcal/mol): -1853.5203964751
Atomization enthalpy at 298.15 K (kcal/mol): -1864.189304493
Atomization free energy at 298.15 K (kcal/mol): -1714.5177403401