Molecule SMILES: COC1(C)OCC2OC12
Rotational constants A, B, C (GHz): 2.83199, 1.41724, 1.34389
Dipole moment mu (Debye): 2.5359
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1068.0893
Zero-point vibrational energy (Hartree): 0.157417
Internal energy at 0 K (Hartree): -460.138494
Internal energy at 298.15 K (Hartree): -460.129671
Enthalpy at 298.15 K (Hartree): -460.128727
Free energy at 298.15 K (Hartree): -460.171984
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1795.5511150551
Atomization energy at 298.15 K (kcal/mol): -1806.900870338
Atomization enthalpy at 298.15 K (kcal/mol): -1817.5697783561
Atomization free energy at 298.15 K (kcal/mol): -1666.799445944