Molecule SMILES: CCOCC1(C)CC1O
Rotational constants A, B, C (GHz): 2.68092, 0.98181, 0.82307
Dipole moment mu (Debye): 2.7621
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1528.3967
Zero-point vibrational energy (Hartree): 0.203305
Internal energy at 0 K (Hartree): -425.407698
Internal energy at 298.15 K (Hartree): -425.397062
Enthalpy at 298.15 K (Hartree): -425.396118
Free energy at 298.15 K (Hartree): -425.443551
Heat capacity at 298.15 K (cal/mol K): 39.107
Atomization energy at 0 K (kcal/mol): -2100.4696608261
Atomization energy at 298.15 K (kcal/mol): -2114.236580777
Atomization enthalpy at 298.15 K (kcal/mol): -2127.277472815
Atomization free energy at 298.15 K (kcal/mol): -1946.71489561