Molecule SMILES: CC1CC2(CCO2)C1C
Rotational constants A, B, C (GHz): 3.16618, 1.18853, 1.03411
Dipole moment mu (Debye): 1.5356
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1284.2656
Zero-point vibrational energy (Hartree): 0.205223
Internal energy at 0 K (Hartree): -388.273847
Internal energy at 298.15 K (Hartree): -388.264418
Enthalpy at 298.15 K (Hartree): -388.263474
Free energy at 298.15 K (Hartree): -388.308054
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -2153.1528064301
Atomization energy at 298.15 K (kcal/mol): -2167.6777572531
Atomization enthalpy at 298.15 K (kcal/mol): -2180.718649291
Atomization free energy at 298.15 K (kcal/mol): -1998.6211850721