Molecule SMILES: OCC1OC2CCOC12
Rotational constants A, B, C (GHz): 3.05256, 1.2841, 1.17158
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1123.3296
Zero-point vibrational energy (Hartree): 0.160772
Internal energy at 0 K (Hartree): -460.144524
Internal energy at 298.15 K (Hartree): -460.136522
Enthalpy at 298.15 K (Hartree): -460.135578
Free energy at 298.15 K (Hartree): -460.177462
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1799.3349943251
Atomization energy at 298.15 K (kcal/mol): -1811.199934497
Atomization enthalpy at 298.15 K (kcal/mol): -1821.868842515
Atomization free energy at 298.15 K (kcal/mol): -1670.236940246