Molecule SMILES: C1OC2C1OC21COC1
Rotational constants A, B, C (GHz): 3.87392, 1.34294, 1.21206
Dipole moment mu (Debye): 2.4769
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1040.5995
Zero-point vibrational energy (Hartree): 0.136069
Internal energy at 0 K (Hartree): -458.88781
Internal energy at 298.15 K (Hartree): -458.880512
Enthalpy at 298.15 K (Hartree): -458.879568
Free energy at 298.15 K (Hartree): -458.919982
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1638.5872688131
Atomization energy at 298.15 K (kcal/mol): -1649.116869833
Atomization enthalpy at 298.15 K (kcal/mol): -1658.599785841
Atomization free energy at 298.15 K (kcal/mol): -1522.379504612