Molecule SMILES: CCOC1(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.71041, 1.04825, 0.88263
Dipole moment mu (Debye): 0.9265
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1491.835
Zero-point vibrational energy (Hartree): 0.225261
Internal energy at 0 K (Hartree): -389.486104
Internal energy at 298.15 K (Hartree): -389.474743
Enthalpy at 298.15 K (Hartree): -389.473799
Free energy at 298.15 K (Hartree): -389.522202
Heat capacity at 298.15 K (cal/mol K): 42.111
Atomization energy at 0 K (kcal/mol): -2286.0033643291
Atomization energy at 298.15 K (kcal/mol): -2301.093073252
Atomization enthalpy at 298.15 K (kcal/mol): -2315.3199573
Atomization free energy at 298.15 K (kcal/mol): -2119.287400718