Molecule SMILES: OC1COCOCC1O
Rotational constants A, B, C (GHz): 2.36903, 1.52852, 1.0966
Dipole moment mu (Debye): 1.3701
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1122.7365
Zero-point vibrational energy (Hartree): 0.160325
Internal energy at 0 K (Hartree): -497.283193
Internal energy at 298.15 K (Hartree): -497.274654
Enthalpy at 298.15 K (Hartree): -497.27371
Free energy at 298.15 K (Hartree): -497.316375
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1749.6751870831
Atomization energy at 298.15 K (kcal/mol): -1761.202527413
Atomization enthalpy at 298.15 K (kcal/mol): -1771.871435431
Atomization free energy at 298.15 K (kcal/mol): -1620.4742215281