Molecule SMILES: CC(C)C12CC1CO2
Rotational constants A, B, C (GHz): 3.5832, 1.65938, 1.39388
Dipole moment mu (Debye): 1.5391
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 986.8621
Zero-point vibrational energy (Hartree): 0.176162
Internal energy at 0 K (Hartree): -348.970026
Internal energy at 298.15 K (Hartree): -348.961714
Enthalpy at 298.15 K (Hartree): -348.96077
Free energy at 298.15 K (Hartree): -349.002529
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1866.6930654031
Atomization energy at 298.15 K (kcal/mol): -1879.252658038
Atomization enthalpy at 298.15 K (kcal/mol): -1890.51518957
Atomization free energy at 298.15 K (kcal/mol): -1733.590248886