Molecule SMILES: CC12OC1C1OCC21O
Rotational constants A, B, C (GHz): 2.56613, 1.88012, 1.3873
Dipole moment mu (Debye): 2.4112
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 958.7906
Zero-point vibrational energy (Hartree): 0.133936
Internal energy at 0 K (Hartree): -458.887894
Internal energy at 298.15 K (Hartree): -458.87995
Enthalpy at 298.15 K (Hartree): -458.879006
Free energy at 298.15 K (Hartree): -458.919824
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1638.6399795691
Atomization energy at 298.15 K (kcal/mol): -1648.764209775
Atomization enthalpy at 298.15 K (kcal/mol): -1658.247125783
Atomization free energy at 298.15 K (kcal/mol): -1522.28035819