Molecule SMILES: CC1OC11CC2(C)CC12
Rotational constants A, B, C (GHz): 3.80959, 1.05104, 1.02749
Dipole moment mu (Debye): 1.7024
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1300.2767
Zero-point vibrational energy (Hartree): 0.180839
Internal energy at 0 K (Hartree): -387.054037
Internal energy at 298.15 K (Hartree): -387.045061
Enthalpy at 298.15 K (Hartree): -387.044117
Free energy at 298.15 K (Hartree): -387.087314
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -2015.562673054
Atomization energy at 298.15 K (kcal/mol): -2028.594779966
Atomization enthalpy at 298.15 K (kcal/mol): -2040.449679994
Atomization free energy at 298.15 K (kcal/mol): -1873.818430098