Molecule SMILES: O=C1OCC2OCCC12
Rotational constants A, B, C (GHz): 2.6135, 1.82941, 1.29901
Dipole moment mu (Debye): 3.1626
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 974.6309
Zero-point vibrational energy (Hartree): 0.138746
Internal energy at 0 K (Hartree): -459.016596
Internal energy at 298.15 K (Hartree): -459.009444
Enthalpy at 298.15 K (Hartree): -459.0085
Free energy at 298.15 K (Hartree): -459.048816
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1719.4016428871
Atomization energy at 298.15 K (kcal/mol): -1730.0228602211
Atomization enthalpy at 298.15 K (kcal/mol): -1739.505776229
Atomization free energy at 298.15 K (kcal/mol): -1603.2239991181