Molecule SMILES: C1C2OC11CC3OC3C21
Rotational constants A, B, C (GHz): 3.57175, 1.70539, 1.55022
Dipole moment mu (Debye): 1.5204
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 887.353
Zero-point vibrational energy (Hartree): 0.137305
Internal energy at 0 K (Hartree): -421.712017
Internal energy at 298.15 K (Hartree): -421.705832
Enthalpy at 298.15 K (Hartree): -421.704887
Free energy at 298.15 K (Hartree): -421.74216
Heat capacity at 298.15 K (cal/mol K): 26.555
Atomization energy at 0 K (kcal/mol): -1664.9514319391
Atomization energy at 298.15 K (kcal/mol): -1676.180077985
Atomization enthalpy at 298.15 K (kcal/mol): -1685.662366484
Atomization free energy at 298.15 K (kcal/mol): -1547.7264756491