Molecule SMILES: C1OCC11C2C3OC1C23
Rotational constants A, B, C (GHz): 4.06101, 1.43285, 1.31585
Dipole moment mu (Debye): 2.5702
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 978.82
Zero-point vibrational energy (Hartree): 0.136511
Internal energy at 0 K (Hartree): -421.722782
Internal energy at 298.15 K (Hartree): -421.715969
Enthalpy at 298.15 K (Hartree): -421.715025
Free energy at 298.15 K (Hartree): -421.754284
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1671.7065663241
Atomization energy at 298.15 K (kcal/mol): -1682.5411367181
Atomization enthalpy at 298.15 K (kcal/mol): -1692.024052726
Atomization free energy at 298.15 K (kcal/mol): -1555.3343947651