Molecule SMILES: C#CC1=CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.52245, 1.00349, 0.88346
Dipole moment mu (Debye): 1.7266
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1297.749
Zero-point vibrational energy (Hartree): 0.134858
Internal energy at 0 K (Hartree): -384.654312
Internal energy at 298.15 K (Hartree): -384.646181
Enthalpy at 298.15 K (Hartree): -384.645237
Free energy at 298.15 K (Hartree): -384.687266
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1765.4168778571
Atomization energy at 298.15 K (kcal/mol): -1775.4250188981
Atomization enthalpy at 298.15 K (kcal/mol): -1784.907934906
Atomization free energy at 298.15 K (kcal/mol): -1650.2118730381