Molecule SMILES: OCCC1OC2CC12
Rotational constants A, B, C (GHz): 5.63094, 1.07461, 1.02627
Dipole moment mu (Debye): 1.0327
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1173.6052
Zero-point vibrational energy (Hartree): 0.153327
Internal energy at 0 K (Hartree): -384.886319
Internal energy at 298.15 K (Hartree): -384.878333
Enthalpy at 298.15 K (Hartree): -384.877389
Free energy at 298.15 K (Hartree): -384.919142
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1677.8329366911
Atomization energy at 298.15 K (kcal/mol): -1688.819364263
Atomization enthalpy at 298.15 K (kcal/mol): -1698.895903785
Atomization free energy at 298.15 K (kcal/mol): -1558.045861154