Molecule SMILES: CC1(C)OCC(O1)C#C
Rotational constants A, B, C (GHz): 3.36879, 1.10143, 1.05144
Dipole moment mu (Debye): 0.5925
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1239.346
Zero-point vibrational energy (Hartree): 0.156334
Internal energy at 0 K (Hartree): -423.002673
Internal energy at 298.15 K (Hartree): -422.993248
Enthalpy at 298.15 K (Hartree): -422.992304
Free energy at 298.15 K (Hartree): -423.037261
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -1846.9980679291
Atomization energy at 298.15 K (kcal/mol): -1857.970690303
Atomization enthalpy at 298.15 K (kcal/mol): -1868.639598321
Atomization free energy at 298.15 K (kcal/mol): -1719.191427372