Molecule SMILES: C1OC11CCC2OC12
Rotational constants A, B, C (GHz): 4.03232, 1.95565, 1.62885
Dipole moment mu (Debye): 0.6416
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 813.9176
Zero-point vibrational energy (Hartree): 0.13137
Internal energy at 0 K (Hartree): -383.711322
Internal energy at 298.15 K (Hartree): -383.704841
Enthalpy at 298.15 K (Hartree): -383.703897
Free energy at 298.15 K (Hartree): -383.741849
Heat capacity at 298.15 K (cal/mol K): 25.494
Atomization energy at 0 K (kcal/mol): -1568.3633641321
Atomization energy at 298.15 K (kcal/mol): -1578.5170872611
Atomization enthalpy at 298.15 K (kcal/mol): -1587.407634773
Atomization free energy at 298.15 K (kcal/mol): -1460.5064897031