Molecule SMILES: C1OC23CC4OC12CC34
Rotational constants A, B, C (GHz): 2.91786, 2.11989, 1.9022
Dipole moment mu (Debye): 0.8411
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 813.3291
Zero-point vibrational energy (Hartree): 0.137848
Internal energy at 0 K (Hartree): -421.717805
Internal energy at 298.15 K (Hartree): -421.711849
Enthalpy at 298.15 K (Hartree): -421.710905
Free energy at 298.15 K (Hartree): -421.747643
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1668.5834540311
Atomization energy at 298.15 K (kcal/mol): -1679.955799638
Atomization enthalpy at 298.15 K (kcal/mol): -1689.4387156461
Atomization free energy at 298.15 K (kcal/mol): -1551.167107496