Molecule SMILES: CCOCC1OC1CO
Rotational constants A, B, C (GHz): 5.10892, 0.57699, 0.55637
Dipole moment mu (Debye): 2.3062
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 2042.3504
Zero-point vibrational energy (Hartree): 0.179741
Internal energy at 0 K (Hartree): -461.324341
Internal energy at 298.15 K (Hartree): -461.31374
Enthalpy at 298.15 K (Hartree): -461.312796
Free energy at 298.15 K (Hartree): -461.361623
Heat capacity at 298.15 K (cal/mol K): 36.692
Atomization energy at 0 K (kcal/mol): -1911.8291602641
Atomization energy at 298.15 K (kcal/mol): -1923.8403100331
Atomization enthalpy at 298.15 K (kcal/mol): -1935.695210061
Atomization free energy at 298.15 K (kcal/mol): -1772.0860435091