Molecule SMILES: OC1C2OC3CC1OC23
Rotational constants A, B, C (GHz): 2.58673, 2.07944, 1.78193
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 843.5284
Zero-point vibrational energy (Hartree): 0.138791
Internal energy at 0 K (Hartree): -458.947599
Internal energy at 298.15 K (Hartree): -458.9412
Enthalpy at 298.15 K (Hartree): -458.940256
Free energy at 298.15 K (Hartree): -458.978078
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1676.1054044141
Atomization energy at 298.15 K (kcal/mol): -1687.199136025
Atomization enthalpy at 298.15 K (kcal/mol): -1696.682052033
Atomization free energy at 298.15 K (kcal/mol): -1558.835267476