Molecule SMILES: OC1C2CC3OC2OC13
Rotational constants A, B, C (GHz): 3.1678, 1.89274, 1.61354
Dipole moment mu (Debye): 1.9311
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 857.8265
Zero-point vibrational energy (Hartree): 0.139576
Internal energy at 0 K (Hartree): -458.94276
Internal energy at 298.15 K (Hartree): -458.936651
Enthalpy at 298.15 K (Hartree): -458.935707
Free energy at 298.15 K (Hartree): -458.972933
Heat capacity at 298.15 K (cal/mol K): 26.18
Atomization energy at 0 K (kcal/mol): -1673.0688883631
Atomization energy at 298.15 K (kcal/mol): -1684.344597584
Atomization enthalpy at 298.15 K (kcal/mol): -1693.827513592
Atomization free energy at 298.15 K (kcal/mol): -1555.6067336711