Molecule SMILES: C1C2CC3OCC2OC13
Rotational constants A, B, C (GHz): 2.74743, 2.13996, 1.92271
Dipole moment mu (Debye): 2.1734
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 837.1867
Zero-point vibrational energy (Hartree): 0.164671
Internal energy at 0 K (Hartree): -423.024307
Internal energy at 298.15 K (Hartree): -423.018546
Enthalpy at 298.15 K (Hartree): -423.017602
Free energy at 298.15 K (Hartree): -423.054011
Heat capacity at 298.15 K (cal/mol K): 25.891
Atomization energy at 0 K (kcal/mol): -1860.5735976351
Atomization energy at 298.15 K (kcal/mol): -1873.845412985
Atomization enthalpy at 298.15 K (kcal/mol): -1884.5143210031
Atomization free energy at 298.15 K (kcal/mol): -1729.702203122