Molecule SMILES: C1OC2CC3OC3CC12
Rotational constants A, B, C (GHz): 3.46763, 1.41865, 1.1463
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1074.4236
Zero-point vibrational energy (Hartree): 0.161794
Internal energy at 0 K (Hartree): -422.996006
Internal energy at 298.15 K (Hartree): -422.988827
Enthalpy at 298.15 K (Hartree): -422.987882
Free energy at 298.15 K (Hartree): -423.028003
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1842.8144654261
Atomization energy at 298.15 K (kcal/mol): -1855.1964730141
Atomization enthalpy at 298.15 K (kcal/mol): -1865.864753523
Atomization free energy at 298.15 K (kcal/mol): -1713.3819490501