Molecule SMILES: OCC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.01328, 1.22641, 1.13379
Dipole moment mu (Debye): 2.5921
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1185.24
Zero-point vibrational energy (Hartree): 0.184603
Internal energy at 0 K (Hartree): -424.202078
Internal energy at 298.15 K (Hartree): -424.193831
Enthalpy at 298.15 K (Hartree): -424.192887
Free energy at 298.15 K (Hartree): -424.234886
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1971.78388016
Atomization energy at 298.15 K (kcal/mol): -1985.2728136241
Atomization enthalpy at 298.15 K (kcal/mol): -1997.127713652
Atomization free energy at 298.15 K (kcal/mol): -1829.489311811