Molecule SMILES: CC12OC3CC1OC23
Rotational constants A, B, C (GHz): 3.43116, 2.59537, 2.07648
Dipole moment mu (Debye): 0.2653
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 718.7441
Zero-point vibrational energy (Hartree): 0.131392
Internal energy at 0 K (Hartree): -383.693694
Internal energy at 298.15 K (Hartree): -383.687604
Enthalpy at 298.15 K (Hartree): -383.68666
Free energy at 298.15 K (Hartree): -383.723514
Heat capacity at 298.15 K (cal/mol K): 24.925
Atomization energy at 0 K (kcal/mol): -1557.3016354801
Atomization energy at 298.15 K (kcal/mol): -1567.700714628
Atomization enthalpy at 298.15 K (kcal/mol): -1576.59126214
Atomization free energy at 298.15 K (kcal/mol): -1449.001112188