Molecule SMILES: COC1COC11COC1
Rotational constants A, B, C (GHz): 2.77067, 1.26665, 1.01856
Dipole moment mu (Debye): 3.3651
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1223.4185
Zero-point vibrational energy (Hartree): 0.157793
Internal energy at 0 K (Hartree): -460.103299
Internal energy at 298.15 K (Hartree): -460.094367
Enthalpy at 298.15 K (Hartree): -460.093423
Free energy at 298.15 K (Hartree): -460.137835
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1773.4659358001
Atomization energy at 298.15 K (kcal/mol): -1784.747292602
Atomization enthalpy at 298.15 K (kcal/mol): -1795.41620062
Atomization free energy at 298.15 K (kcal/mol): -1645.370641103