Molecule SMILES: COC1CC(C)(CO)C1
Rotational constants A, B, C (GHz): 2.71421, 1.04857, 0.90959
Dipole moment mu (Debye): 2.3378
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1416.5167
Zero-point vibrational energy (Hartree): 0.203655
Internal energy at 0 K (Hartree): -425.404391
Internal energy at 298.15 K (Hartree): -425.394026
Enthalpy at 298.15 K (Hartree): -425.393082
Free energy at 298.15 K (Hartree): -425.439605
Heat capacity at 298.15 K (cal/mol K): 38.551
Atomization energy at 0 K (kcal/mol): -2098.394488563
Atomization energy at 298.15 K (kcal/mol): -2112.331463453
Atomization enthalpy at 298.15 K (kcal/mol): -2125.372355491
Atomization free energy at 298.15 K (kcal/mol): -1944.238745096