Molecule SMILES: OCC1OC2CC12O
Rotational constants A, B, C (GHz): 3.84355, 1.5317, 1.32261
Dipole moment mu (Debye): 2.7291
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 944.4117
Zero-point vibrational energy (Hartree): 0.129252
Internal energy at 0 K (Hartree): -420.814913
Internal energy at 298.15 K (Hartree): -420.807152
Enthalpy at 298.15 K (Hartree): -420.806208
Free energy at 298.15 K (Hartree): -420.846971
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1496.6917961881
Atomization energy at 298.15 K (kcal/mol): -1506.041680288
Atomization enthalpy at 298.15 K (kcal/mol): -1514.9322278001
Atomization free energy at 298.15 K (kcal/mol): -1389.539614366