Molecule SMILES: C#CC12OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.62274, 1.50579, 1.32239
Dipole moment mu (Debye): 0.399
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 961.3754
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -420.521549
Internal energy at 298.15 K (Hartree): -420.514741
Enthalpy at 298.15 K (Hartree): -420.513797
Free energy at 298.15 K (Hartree): -420.552601
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1545.7736676411
Atomization energy at 298.15 K (kcal/mol): -1554.8342700921
Atomization enthalpy at 298.15 K (kcal/mol): -1563.13119409
Atomization free energy at 298.15 K (kcal/mol): -1442.490078804