Molecule SMILES: OC1C2OCC3OC3C12
Rotational constants A, B, C (GHz): 2.66599, 1.84112, 1.54748
Dipole moment mu (Debye): 3.7757
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 912.031
Zero-point vibrational energy (Hartree): 0.137324
Internal energy at 0 K (Hartree): -458.916336
Internal energy at 298.15 K (Hartree): -458.909317
Enthalpy at 298.15 K (Hartree): -458.908373
Free energy at 298.15 K (Hartree): -458.947438
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1656.4875905471
Atomization energy at 298.15 K (kcal/mol): -1667.192266578
Atomization enthalpy at 298.15 K (kcal/mol): -1676.675182586
Atomization free energy at 298.15 K (kcal/mol): -1539.608391716