Molecule SMILES: CC1(C)C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.06717, 1.81436, 1.41474
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1061.4728
Zero-point vibrational energy (Hartree): 0.180733
Internal energy at 0 K (Hartree): -387.041252
Internal energy at 298.15 K (Hartree): -387.032455
Enthalpy at 298.15 K (Hartree): -387.031511
Free energy at 298.15 K (Hartree): -387.073902
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -2007.539970489
Atomization energy at 298.15 K (kcal/mol): -2020.6844015121
Atomization enthalpy at 298.15 K (kcal/mol): -2032.53930154
Atomization free energy at 298.15 K (kcal/mol): -1865.40227939