Molecule SMILES: OC1(CC2(CO2)C1)C#C
Rotational constants A, B, C (GHz): 3.01912, 1.21342, 1.01407
Dipole moment mu (Debye): 2.5131
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1185.4373
Zero-point vibrational energy (Hartree): 0.132909
Internal energy at 0 K (Hartree): -421.751631
Internal energy at 298.15 K (Hartree): -421.742907
Enthalpy at 298.15 K (Hartree): -421.741963
Free energy at 298.15 K (Hartree): -421.784938
Heat capacity at 298.15 K (cal/mol K): 33.525
Atomization energy at 0 K (kcal/mol): -1689.809573465
Atomization energy at 298.15 K (kcal/mol): -1699.4449741601
Atomization enthalpy at 298.15 K (kcal/mol): -1708.927890168
Atomization free energy at 298.15 K (kcal/mol): -1574.5700556511