Molecule SMILES: C1CC2(C1)COC23CC3
Rotational constants A, B, C (GHz): 2.80961, 1.3855, 1.2025
Dipole moment mu (Debye): 1.7315
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1144.4385
Zero-point vibrational energy (Hartree): 0.182341
Internal energy at 0 K (Hartree): -387.043649
Internal energy at 298.15 K (Hartree): -387.035254
Enthalpy at 298.15 K (Hartree): -387.034309
Free energy at 298.15 K (Hartree): -387.077056
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -2009.0441095621
Atomization energy at 298.15 K (kcal/mol): -2022.440799203
Atomization enthalpy at 298.15 K (kcal/mol): -2034.295071722
Atomization free energy at 298.15 K (kcal/mol): -1867.381442776