Molecule SMILES: C1CC2OC3CC1C2O3
Rotational constants A, B, C (GHz): 2.85631, 2.01093, 1.71777
Dipole moment mu (Debye): 1.8833
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 877.0445
Zero-point vibrational energy (Hartree): 0.16426
Internal energy at 0 K (Hartree): -423.055914
Internal energy at 298.15 K (Hartree): -423.049708
Enthalpy at 298.15 K (Hartree): -423.048764
Free energy at 298.15 K (Hartree): -423.086441
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1880.407274598
Atomization energy at 298.15 K (kcal/mol): -1893.399848443
Atomization enthalpy at 298.15 K (kcal/mol): -1904.068756461
Atomization free energy at 298.15 K (kcal/mol): -1750.052319992