Molecule SMILES: CCC1OCC2OC12
Rotational constants A, B, C (GHz): 4.29988, 1.59171, 1.32385
Dipole moment mu (Debye): 2.0158
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 970.1921
Zero-point vibrational energy (Hartree): 0.154055
Internal energy at 0 K (Hartree): -384.928158
Internal energy at 298.15 K (Hartree): -384.920635
Enthalpy at 298.15 K (Hartree): -384.919691
Free energy at 298.15 K (Hartree): -384.960088
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1704.0872857421
Atomization energy at 298.15 K (kcal/mol): -1715.364249981
Atomization enthalpy at 298.15 K (kcal/mol): -1725.440789503
Atomization free energy at 298.15 K (kcal/mol): -1583.739844668