Molecule SMILES: OC12COC(C1)COC2
Rotational constants A, B, C (GHz): 2.54291, 1.81356, 1.48271
Dipole moment mu (Debye): 1.1074
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 955.6744
Zero-point vibrational energy (Hartree): 0.161457
Internal energy at 0 K (Hartree): -460.163908
Internal energy at 298.15 K (Hartree): -460.156528
Enthalpy at 298.15 K (Hartree): -460.155584
Free energy at 298.15 K (Hartree): -460.195174
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1811.4986287811
Atomization energy at 298.15 K (kcal/mol): -1823.753879551
Atomization enthalpy at 298.15 K (kcal/mol): -1834.422787569
Atomization free energy at 298.15 K (kcal/mol): -1681.351379654