Molecule SMILES: CC1(CC2(CO2)C1)C#C
Rotational constants A, B, C (GHz): 2.89497, 1.22515, 1.01346
Dipole moment mu (Debye): 1.2444
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1226.758
Zero-point vibrational energy (Hartree): 0.156634
Internal energy at 0 K (Hartree): -385.827217
Internal energy at 298.15 K (Hartree): -385.818219
Enthalpy at 298.15 K (Hartree): -385.817274
Free energy at 298.15 K (Hartree): -385.860813
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1873.5737015881
Atomization energy at 298.15 K (kcal/mol): -1884.8148978141
Atomization enthalpy at 298.15 K (kcal/mol): -1895.483178323
Atomization free energy at 298.15 K (kcal/mol): -1745.4005957751