Molecule SMILES: C1C2OC11CCOCC21
Rotational constants A, B, C (GHz): 3.13614, 1.63943, 1.35255
Dipole moment mu (Debye): 1.7006
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 984.7999
Zero-point vibrational energy (Hartree): 0.161669
Internal energy at 0 K (Hartree): -422.949504
Internal energy at 298.15 K (Hartree): -422.942738
Enthalpy at 298.15 K (Hartree): -422.941794
Free energy at 298.15 K (Hartree): -422.980289
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1813.6340419081
Atomization energy at 298.15 K (kcal/mol): -1826.2752107131
Atomization enthalpy at 298.15 K (kcal/mol): -1836.944118731
Atomization free energy at 298.15 K (kcal/mol): -1683.4409846241