Molecule SMILES: C1OC11CCOC2CC12
Rotational constants A, B, C (GHz): 2.81585, 1.59972, 1.21558
Dipole moment mu (Debye): 1.3734
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1053.3262
Zero-point vibrational energy (Hartree): 0.160473
Internal energy at 0 K (Hartree): -422.992754
Internal energy at 298.15 K (Hartree): -422.985264
Enthalpy at 298.15 K (Hartree): -422.98432
Free energy at 298.15 K (Hartree): -423.024621
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1840.773806158
Atomization energy at 298.15 K (kcal/mol): -1852.960658447
Atomization enthalpy at 298.15 K (kcal/mol): -1863.6295664651
Atomization free energy at 298.15 K (kcal/mol): -1711.2597136121