Molecule SMILES: CC1C2CC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.47734, 1.62612, 1.21148
Dipole moment mu (Debye): 1.3562
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1079.9413
Zero-point vibrational energy (Hartree): 0.159132
Internal energy at 0 K (Hartree): -385.836316
Internal energy at 298.15 K (Hartree): -385.828116
Enthalpy at 298.15 K (Hartree): -385.827171
Free energy at 298.15 K (Hartree): -385.868666
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1879.2834059791
Atomization energy at 298.15 K (kcal/mol): -1891.0253543871
Atomization enthalpy at 298.15 K (kcal/mol): -1901.693634896
Atomization free energy at 298.15 K (kcal/mol): -1750.3284239521