Molecule SMILES: C1OC23CC4CC2OC134
Rotational constants A, B, C (GHz): 3.14598, 2.14774, 1.77629
Dipole moment mu (Debye): 2.1615
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 817.6634
Zero-point vibrational energy (Hartree): 0.13821
Internal energy at 0 K (Hartree): -421.707647
Internal energy at 298.15 K (Hartree): -421.701748
Enthalpy at 298.15 K (Hartree): -421.700803
Free energy at 298.15 K (Hartree): -421.737433
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1662.2092176091
Atomization energy at 298.15 K (kcal/mol): -1673.617331229
Atomization enthalpy at 298.15 K (kcal/mol): -1683.099619728
Atomization free energy at 298.15 K (kcal/mol): -1544.7602406061