Molecule SMILES: OCC(O)C1CC2OC12
Rotational constants A, B, C (GHz): 2.5998, 1.25081, 0.9639
Dipole moment mu (Debye): 1.7849
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1239.0671
Zero-point vibrational energy (Hartree): 0.157854
Internal energy at 0 K (Hartree): -460.105209
Internal energy at 298.15 K (Hartree): -460.096129
Enthalpy at 298.15 K (Hartree): -460.095184
Free energy at 298.15 K (Hartree): -460.139443
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1774.6644779901
Atomization energy at 298.15 K (kcal/mol): -1785.85296346
Atomization enthalpy at 298.15 K (kcal/mol): -1796.521243969
Atomization free energy at 298.15 K (kcal/mol): -1646.3796755751