Molecule SMILES: C1CC11OC2COC12
Rotational constants A, B, C (GHz): 4.5853, 1.85466, 1.63049
Dipole moment mu (Debye): 1.0707
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 821.8376
Zero-point vibrational energy (Hartree): 0.130506
Internal energy at 0 K (Hartree): -383.672912
Internal energy at 298.15 K (Hartree): -383.666317
Enthalpy at 298.15 K (Hartree): -383.665373
Free energy at 298.15 K (Hartree): -383.703691
Heat capacity at 298.15 K (cal/mol K): 25.634
Atomization energy at 0 K (kcal/mol): -1544.2607434421
Atomization energy at 298.15 K (kcal/mol): -1554.342930545
Atomization enthalpy at 298.15 K (kcal/mol): -1563.233478057
Atomization free energy at 298.15 K (kcal/mol): -1436.562001281