Molecule SMILES: CC1OCC(CO1)C#C
Rotational constants A, B, C (GHz): 4.57272, 0.99128, 0.85709
Dipole moment mu (Debye): 1.0521
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1349.1472
Zero-point vibrational energy (Hartree): 0.158791
Internal energy at 0 K (Hartree): -423.003151
Internal energy at 298.15 K (Hartree): -422.994417
Enthalpy at 298.15 K (Hartree): -422.993473
Free energy at 298.15 K (Hartree): -423.036326
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1847.2980172311
Atomization energy at 298.15 K (kcal/mol): -1858.704248324
Atomization enthalpy at 298.15 K (kcal/mol): -1869.373156342
Atomization free energy at 298.15 K (kcal/mol): -1718.604706457