Molecule SMILES: O=C1OCC2OC12
Rotational constants A, B, C (GHz): 5.17881, 3.0336, 2.17018
Dipole moment mu (Debye): 4.2834
Isotropic polarizability alpha (Bohr^3): 46.22
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 571.0194
Zero-point vibrational energy (Hartree): 0.079507
Internal energy at 0 K (Hartree): -380.401348
Internal energy at 298.15 K (Hartree): -380.396123
Enthalpy at 298.15 K (Hartree): -380.395179
Free energy at 298.15 K (Hartree): -380.430397
Heat capacity at 298.15 K (cal/mol K): 19.204
Atomization energy at 0 K (kcal/mol): -1141.709327379
Atomization energy at 298.15 K (kcal/mol): -1148.207183074
Atomization enthalpy at 298.15 K (kcal/mol): -1154.13337807
Atomization free energy at 298.15 K (kcal/mol): -1068.538012925