Molecule SMILES: COC(C)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.34122, 1.18686, 1.0194
Dipole moment mu (Debye): 1.6899
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1342.3303
Zero-point vibrational energy (Hartree): 0.202327
Internal energy at 0 K (Hartree): -425.392166
Internal energy at 298.15 K (Hartree): -425.381261
Enthalpy at 298.15 K (Hartree): -425.380317
Free energy at 298.15 K (Hartree): -425.428341
Heat capacity at 298.15 K (cal/mol K): 39.377
Atomization energy at 0 K (kcal/mol): -2090.723191038
Atomization energy at 298.15 K (kcal/mol): -2104.3213110681
Atomization enthalpy at 298.15 K (kcal/mol): -2117.362203106
Atomization free energy at 298.15 K (kcal/mol): -1937.17048372