Molecule SMILES: CCOCC1OC2CC12
Rotational constants A, B, C (GHz): 4.69911, 0.73842, 0.70091
Dipole moment mu (Debye): 1.2803
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1690.9913
Zero-point vibrational energy (Hartree): 0.181091
Internal energy at 0 K (Hartree): -424.17101
Internal energy at 298.15 K (Hartree): -424.161666
Enthalpy at 298.15 K (Hartree): -424.160722
Free energy at 298.15 K (Hartree): -424.206345
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1952.2884305481
Atomization energy at 298.15 K (kcal/mol): -1965.0889866391
Atomization enthalpy at 298.15 K (kcal/mol): -1976.9438866671
Atomization free energy at 298.15 K (kcal/mol): -1811.579577442