Molecule SMILES: C1OCC2C3OC3C12
Rotational constants A, B, C (GHz): 4.14591, 2.13612, 1.85065
Dipole moment mu (Debye): 2.5497
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 748.9241
Zero-point vibrational energy (Hartree): 0.132728
Internal energy at 0 K (Hartree): -383.692673
Internal energy at 298.15 K (Hartree): -383.686673
Enthalpy at 298.15 K (Hartree): -383.685729
Free energy at 298.15 K (Hartree): -383.722736
Heat capacity at 298.15 K (cal/mol K): 23.847
Atomization energy at 0 K (kcal/mol): -1556.6609487911
Atomization energy at 298.15 K (kcal/mol): -1567.116503749
Atomization enthalpy at 298.15 K (kcal/mol): -1576.007051261
Atomization free energy at 298.15 K (kcal/mol): -1448.512910186