Molecule SMILES: COC1(C)CC1(C)OC
Rotational constants A, B, C (GHz): 2.97759, 1.11657, 0.96157
Dipole moment mu (Debye): 1.4571
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1360.8806
Zero-point vibrational energy (Hartree): 0.201263
Internal energy at 0 K (Hartree): -425.397063
Internal energy at 298.15 K (Hartree): -425.385853
Enthalpy at 298.15 K (Hartree): -425.384909
Free energy at 298.15 K (Hartree): -425.432914
Heat capacity at 298.15 K (cal/mol K): 40.596
Atomization energy at 0 K (kcal/mol): -2093.7961026111
Atomization energy at 298.15 K (kcal/mol): -2107.2028323961
Atomization enthalpy at 298.15 K (kcal/mol): -2120.243724434
Atomization free energy at 298.15 K (kcal/mol): -1940.0400823771