Molecule SMILES: C#CC1(CC2CO2)CO1
Rotational constants A, B, C (GHz): 2.65382, 1.19488, 0.91299
Dipole moment mu (Debye): 2.1564
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1267.5448
Zero-point vibrational energy (Hartree): 0.133035
Internal energy at 0 K (Hartree): -421.739104
Internal energy at 298.15 K (Hartree): -421.730184
Enthalpy at 298.15 K (Hartree): -421.72924
Free energy at 298.15 K (Hartree): -421.77352
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -1681.9487682221
Atomization energy at 298.15 K (kcal/mol): -1691.4611771531
Atomization enthalpy at 298.15 K (kcal/mol): -1700.944093161
Atomization free energy at 298.15 K (kcal/mol): -1567.4051578891