Molecule SMILES: C1C2OCC3COC2C13
Rotational constants A, B, C (GHz): 2.62086, 2.07063, 1.82224
Dipole moment mu (Debye): 2.3706
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 867.9235
Zero-point vibrational energy (Hartree): 0.163651
Internal energy at 0 K (Hartree): -423.014129
Internal energy at 298.15 K (Hartree): -423.007871
Enthalpy at 298.15 K (Hartree): -423.006927
Free energy at 298.15 K (Hartree): -423.044428
Heat capacity at 298.15 K (cal/mol K): 26.748
Atomization energy at 0 K (kcal/mol): -1854.1868110331
Atomization energy at 298.15 K (kcal/mol): -1867.1467544101
Atomization enthalpy at 298.15 K (kcal/mol): -1877.815662428
Atomization free energy at 298.15 K (kcal/mol): -1723.688784375