Molecule SMILES: CCOC(C)C(C)O
Rotational constants A, B, C (GHz): 3.36759, 1.14178, 0.90609
Dipole moment mu (Debye): 1.8295
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1342.6662
Zero-point vibrational energy (Hartree): 0.196855
Internal energy at 0 K (Hartree): -387.342512
Internal energy at 298.15 K (Hartree): -387.3319
Enthalpy at 298.15 K (Hartree): -387.330955
Free energy at 298.15 K (Hartree): -387.378362
Heat capacity at 298.15 K (cal/mol K): 37.765
Atomization energy at 0 K (kcal/mol): -1963.4129101001
Atomization energy at 298.15 K (kcal/mol): -1976.305710014
Atomization enthalpy at 298.15 K (kcal/mol): -1988.753606047
Atomization free energy at 298.15 K (kcal/mol): -1818.783380762