Molecule SMILES: COC1OCCC2OC12
Rotational constants A, B, C (GHz): 2.48263, 1.62359, 1.25268
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1069.4389
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -460.12983
Internal energy at 298.15 K (Hartree): -460.121447
Enthalpy at 298.15 K (Hartree): -460.120502
Free energy at 298.15 K (Hartree): -460.163066
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1790.1143770791
Atomization energy at 298.15 K (kcal/mol): -1801.740236322
Atomization enthalpy at 298.15 K (kcal/mol): -1812.408516831
Atomization free energy at 298.15 K (kcal/mol): -1661.203320682