Molecule SMILES: OCC1COCC2OC12
Rotational constants A, B, C (GHz): 2.99921, 1.28125, 0.99129
Dipole moment mu (Debye): 1.5476
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1197.7099
Zero-point vibrational energy (Hartree): 0.160147
Internal energy at 0 K (Hartree): -460.136737
Internal energy at 298.15 K (Hartree): -460.128411
Enthalpy at 298.15 K (Hartree): -460.127467
Free energy at 298.15 K (Hartree): -460.169854
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1794.4485817421
Atomization energy at 298.15 K (kcal/mol): -1806.110208998
Atomization enthalpy at 298.15 K (kcal/mol): -1816.779117016
Atomization free energy at 298.15 K (kcal/mol): -1665.462851774