Molecule SMILES: CC1OCC2OC2CO1
Rotational constants A, B, C (GHz): 2.87388, 1.51315, 1.12672
Dipole moment mu (Debye): 3.1214
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1111.0847
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -460.142366
Internal energy at 298.15 K (Hartree): -460.134273
Enthalpy at 298.15 K (Hartree): -460.133329
Free energy at 298.15 K (Hartree): -460.174964
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1797.9808299031
Atomization energy at 298.15 K (kcal/mol): -1809.788666756
Atomization enthalpy at 298.15 K (kcal/mol): -1820.457574774
Atomization free energy at 298.15 K (kcal/mol): -1668.669422764