Molecule SMILES: OCC1C2OCC(O)C12
Rotational constants A, B, C (GHz): 2.49458, 1.38096, 1.21233
Dipole moment mu (Debye): 3.0768
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1111.9502
Zero-point vibrational energy (Hartree): 0.159704
Internal energy at 0 K (Hartree): -460.131028
Internal energy at 298.15 K (Hartree): -460.122335
Enthalpy at 298.15 K (Hartree): -460.121391
Free energy at 298.15 K (Hartree): -460.164989
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1790.8661328611
Atomization energy at 298.15 K (kcal/mol): -1802.297464314
Atomization enthalpy at 298.15 K (kcal/mol): -1812.966372332
Atomization free energy at 298.15 K (kcal/mol): -1662.410020489