Molecule SMILES: OC1COC11COC1
Rotational constants A, B, C (GHz): 3.44906, 1.8553, 1.49213
Dipole moment mu (Debye): 3.5408
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 867.5243
Zero-point vibrational energy (Hartree): 0.129633
Internal energy at 0 K (Hartree): -420.823407
Internal energy at 298.15 K (Hartree): -420.815794
Enthalpy at 298.15 K (Hartree): -420.81485
Free energy at 298.15 K (Hartree): -420.855804
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1502.021857634
Atomization energy at 298.15 K (kcal/mol): -1511.464613066
Atomization enthalpy at 298.15 K (kcal/mol): -1520.355160578
Atomization free energy at 298.15 K (kcal/mol): -1395.082401363