Molecule SMILES: C1OCC11CC2OC12
Rotational constants A, B, C (GHz): 4.87983, 1.64306, 1.53308
Dipole moment mu (Debye): 2.201
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 850.9163
Zero-point vibrational energy (Hartree): 0.130527
Internal energy at 0 K (Hartree): -383.668322
Internal energy at 298.15 K (Hartree): -383.661592
Enthalpy at 298.15 K (Hartree): -383.660648
Free energy at 298.15 K (Hartree): -383.699602
Heat capacity at 298.15 K (cal/mol K): 25.376
Atomization energy at 0 K (kcal/mol): -1541.380477132
Atomization energy at 298.15 K (kcal/mol): -1551.37795052
Atomization enthalpy at 298.15 K (kcal/mol): -1560.268498032
Atomization free energy at 298.15 K (kcal/mol): -1433.9961169801