Molecule SMILES: OC1CC2OCOCC12
Rotational constants A, B, C (GHz): 2.52176, 1.74115, 1.43916
Dipole moment mu (Debye): 2.706
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 982.5075
Zero-point vibrational energy (Hartree): 0.161258
Internal energy at 0 K (Hartree): -460.147081
Internal energy at 298.15 K (Hartree): -460.139491
Enthalpy at 298.15 K (Hartree): -460.138546
Free energy at 298.15 K (Hartree): -460.179017
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1800.9395348381
Atomization energy at 298.15 K (kcal/mol): -1813.063008718
Atomization enthalpy at 298.15 K (kcal/mol): -1823.731289227
Atomization free energy at 298.15 K (kcal/mol): -1671.212716741