Molecule SMILES: C1OC23CC4OC2CC134
Rotational constants A, B, C (GHz): 3.1578, 2.1422, 1.77896
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 813.3235
Zero-point vibrational energy (Hartree): 0.138218
Internal energy at 0 K (Hartree): -421.703869
Internal energy at 298.15 K (Hartree): -421.697974
Enthalpy at 298.15 K (Hartree): -421.69703
Free energy at 298.15 K (Hartree): -421.733632
Heat capacity at 298.15 K (cal/mol K): 25.821
Atomization energy at 0 K (kcal/mol): -1659.8384886071
Atomization energy at 298.15 K (kcal/mol): -1671.249112263
Atomization enthalpy at 298.15 K (kcal/mol): -1680.732028271
Atomization free energy at 298.15 K (kcal/mol): -1542.375078897