Molecule SMILES: CC1CC(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.1036, 1.82091, 1.37255
Dipole moment mu (Debye): 1.6494
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1093.8565
Zero-point vibrational energy (Hartree): 0.207646
Internal energy at 0 K (Hartree): -388.293749
Internal energy at 298.15 K (Hartree): -388.285272
Enthalpy at 298.15 K (Hartree): -388.284328
Free energy at 298.15 K (Hartree): -388.326295
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -2165.6414905481
Atomization energy at 298.15 K (kcal/mol): -2180.7638299391
Atomization enthalpy at 298.15 K (kcal/mol): -2193.804721977
Atomization free energy at 298.15 K (kcal/mol): -2010.0675767411