Molecule SMILES: COC1C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.61201, 1.3397, 1.23114
Dipole moment mu (Debye): 1.0208
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1053.7465
Zero-point vibrational energy (Hartree): 0.135633
Internal energy at 0 K (Hartree): -458.871648
Internal energy at 298.15 K (Hartree): -458.864328
Enthalpy at 298.15 K (Hartree): -458.863384
Free energy at 298.15 K (Hartree): -458.903599
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1628.4454683551
Atomization energy at 298.15 K (kcal/mol): -1638.961264177
Atomization enthalpy at 298.15 K (kcal/mol): -1648.4441801851
Atomization free energy at 298.15 K (kcal/mol): -1512.099024665