Molecule SMILES: OCC12OC1CC1OC21
Rotational constants A, B, C (GHz): 2.88425, 1.44795, 1.27895
Dipole moment mu (Debye): 2.9532
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1037.1699
Zero-point vibrational energy (Hartree): 0.135436
Internal energy at 0 K (Hartree): -458.917306
Internal energy at 298.15 K (Hartree): -458.909518
Enthalpy at 298.15 K (Hartree): -458.908574
Free energy at 298.15 K (Hartree): -458.949748
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1657.0962742771
Atomization energy at 298.15 K (kcal/mol): -1667.318395887
Atomization enthalpy at 298.15 K (kcal/mol): -1676.801311895
Atomization free energy at 298.15 K (kcal/mol): -1541.057937506