Molecule SMILES: CC1CC23CC(CO2)C13
Rotational constants A, B, C (GHz): 2.92259, 1.68295, 1.49059
Dipole moment mu (Debye): 1.4658
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 999.7416
Zero-point vibrational energy (Hartree): 0.184145
Internal energy at 0 K (Hartree): -387.001757
Internal energy at 298.15 K (Hartree): -386.994373
Enthalpy at 298.15 K (Hartree): -386.993429
Free energy at 298.15 K (Hartree): -387.032939
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1982.7565025341
Atomization energy at 298.15 K (kcal/mol): -1996.7876037741
Atomization enthalpy at 298.15 K (kcal/mol): -2008.642503802
Atomization free energy at 298.15 K (kcal/mol): -1839.6976282231