Molecule SMILES: C1OC23CC4OC(C2)C134
Rotational constants A, B, C (GHz): 3.10879, 1.93471, 1.78313
Dipole moment mu (Debye): 0.9071
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 838.7673
Zero-point vibrational energy (Hartree): 0.137271
Internal energy at 0 K (Hartree): -421.714076
Internal energy at 298.15 K (Hartree): -421.707819
Enthalpy at 298.15 K (Hartree): -421.706875
Free energy at 298.15 K (Hartree): -421.744259
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1666.24347297
Atomization energy at 298.15 K (kcal/mol): -1677.4269383681
Atomization enthalpy at 298.15 K (kcal/mol): -1686.909854376
Atomization free energy at 298.15 K (kcal/mol): -1549.04361704