Molecule SMILES: CCOCC(C)CC
Rotational constants A, B, C (GHz): 5.66694, 0.75412, 0.7046
Dipole moment mu (Debye): 0.8886
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1723.9796
Zero-point vibrational energy (Hartree): 0.220987
Internal energy at 0 K (Hartree): -351.413403
Internal energy at 298.15 K (Hartree): -351.402553
Enthalpy at 298.15 K (Hartree): -351.401608
Free energy at 298.15 K (Hartree): -351.449853
Heat capacity at 298.15 K (cal/mol K): 38.112
Atomization energy at 0 K (kcal/mol): -2144.2308834681
Atomization energy at 298.15 K (kcal/mol): -2158.752069237
Atomization enthalpy at 298.15 K (kcal/mol): -2172.38595728
Atomization free energy at 298.15 K (kcal/mol): -1986.86292143