Molecule SMILES: C#CC1(CC2CO2)CC1
Rotational constants A, B, C (GHz): 2.64702, 1.18463, 0.91369
Dipole moment mu (Debye): 2.2885
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1312.7632
Zero-point vibrational energy (Hartree): 0.157104
Internal energy at 0 K (Hartree): -385.817259
Internal energy at 298.15 K (Hartree): -385.808091
Enthalpy at 298.15 K (Hartree): -385.807147
Free energy at 298.15 K (Hartree): -385.851697
Heat capacity at 298.15 K (cal/mol K): 34.305
Atomization energy at 0 K (kcal/mol): -1867.324966966
Atomization energy at 298.15 K (kcal/mol): -1878.4594866621
Atomization enthalpy at 298.15 K (kcal/mol): -1889.12839468
Atomization free energy at 298.15 K (kcal/mol): -1739.6802237311