Molecule SMILES: C1CC23OC2CCOC13
Rotational constants A, B, C (GHz): 2.44888, 1.95786, 1.33001
Dipole moment mu (Debye): 2.0786
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 996.3629
Zero-point vibrational energy (Hartree): 0.161239
Internal energy at 0 K (Hartree): -423.001633
Internal energy at 298.15 K (Hartree): -422.994464
Enthalpy at 298.15 K (Hartree): -422.99352
Free energy at 298.15 K (Hartree): -423.032948
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1846.3454585691
Atomization energy at 298.15 K (kcal/mol): -1858.733741247
Atomization enthalpy at 298.15 K (kcal/mol): -1869.402649265
Atomization free energy at 298.15 K (kcal/mol): -1716.484981055