Molecule SMILES: C#CC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.07076, 0.99408, 0.88253
Dipole moment mu (Debye): 1.7627
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1331.0216
Zero-point vibrational energy (Hartree): 0.15879
Internal energy at 0 K (Hartree): -385.852094
Internal energy at 298.15 K (Hartree): -385.843612
Enthalpy at 298.15 K (Hartree): -385.842668
Free energy at 298.15 K (Hartree): -385.885754
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1889.1842429811
Atomization energy at 298.15 K (kcal/mol): -1900.7492338511
Atomization enthalpy at 298.15 K (kcal/mol): -1911.418141869
Atomization free energy at 298.15 K (kcal/mol): -1761.0512977441