Molecule SMILES: CC1OCCC2OCC12
Rotational constants A, B, C (GHz): 2.3123, 1.75572, 1.1489
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1117.6413
Zero-point vibrational energy (Hartree): 0.184381
Internal energy at 0 K (Hartree): -424.216695
Internal energy at 298.15 K (Hartree): -424.208557
Enthalpy at 298.15 K (Hartree): -424.207613
Free energy at 298.15 K (Hartree): -424.249372
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1980.9561792131
Atomization energy at 298.15 K (kcal/mol): -1994.5135111581
Atomization enthalpy at 298.15 K (kcal/mol): -2006.368411186
Atomization free energy at 298.15 K (kcal/mol): -1838.5794071851