Molecule SMILES: C1OC11CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.57404, 1.51332, 1.36393
Dipole moment mu (Debye): 1.8681
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 965.4948
Zero-point vibrational energy (Hartree): 0.135671
Internal energy at 0 K (Hartree): -421.734302
Internal energy at 298.15 K (Hartree): -421.727392
Enthalpy at 298.15 K (Hartree): -421.726448
Free energy at 298.15 K (Hartree): -421.765586
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1678.9354700041
Atomization energy at 298.15 K (kcal/mol): -1689.7091720251
Atomization enthalpy at 298.15 K (kcal/mol): -1699.192088033
Atomization free energy at 298.15 K (kcal/mol): -1562.4265014831