Molecule SMILES: C1OC2CC3OCC2C13
Rotational constants A, B, C (GHz): 3.30713, 1.69796, 1.69559
Dipole moment mu (Debye): 0.6919
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 894.3053
Zero-point vibrational energy (Hartree): 0.163995
Internal energy at 0 K (Hartree): -423.035986
Internal energy at 298.15 K (Hartree): -423.029815
Enthalpy at 298.15 K (Hartree): -423.028871
Free energy at 298.15 K (Hartree): -423.066202
Heat capacity at 298.15 K (cal/mol K): 26.47
Atomization energy at 0 K (kcal/mol): -1867.902275246
Atomization energy at 298.15 K (kcal/mol): -1880.9168119061
Atomization enthalpy at 298.15 K (kcal/mol): -1891.585719924
Atomization free energy at 298.15 K (kcal/mol): -1737.352165341