Molecule SMILES: CCC12CC(C)(C1)CO2
Rotational constants A, B, C (GHz): 3.58616, 1.1506, 1.08429
Dipole moment mu (Debye): 1.5167
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1268.4298
Zero-point vibrational energy (Hartree): 0.205694
Internal energy at 0 K (Hartree): -388.289089
Internal energy at 298.15 K (Hartree): -388.280069
Enthalpy at 298.15 K (Hartree): -388.279125
Free energy at 298.15 K (Hartree): -388.322296
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -2162.7172986081
Atomization energy at 298.15 K (kcal/mol): -2177.4989006121
Atomization enthalpy at 298.15 K (kcal/mol): -2190.53979265
Atomization free energy at 298.15 K (kcal/mol): -2007.5581682501