Molecule SMILES: C#CC12COC(CO1)C2
Rotational constants A, B, C (GHz): 3.41891, 1.46116, 1.31174
Dipole moment mu (Debye): 1.3442
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1000.686
Zero-point vibrational energy (Hartree): 0.136708
Internal energy at 0 K (Hartree): -421.78721
Internal energy at 298.15 K (Hartree): -421.779916
Enthalpy at 298.15 K (Hartree): -421.778972
Free energy at 298.15 K (Hartree): -421.81868
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1712.1357161761
Atomization energy at 298.15 K (kcal/mol): -1722.668454741
Atomization enthalpy at 298.15 K (kcal/mol): -1732.1513707491
Atomization free energy at 298.15 K (kcal/mol): -1595.743464329