Molecule SMILES: CC1OC2C(CCO)C12
Rotational constants A, B, C (GHz): 2.71598, 1.0664, 0.9014
Dipole moment mu (Debye): 2.8313
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1366.3468
Zero-point vibrational energy (Hartree): 0.181398
Internal energy at 0 K (Hartree): -424.175001
Internal energy at 298.15 K (Hartree): -424.165565
Enthalpy at 298.15 K (Hartree): -424.16462
Free energy at 298.15 K (Hartree): -424.209772
Heat capacity at 298.15 K (cal/mol K): 35.038
Atomization energy at 0 K (kcal/mol): -1954.7928189671
Atomization energy at 298.15 K (kcal/mol): -1967.5356442301
Atomization enthalpy at 298.15 K (kcal/mol): -1979.389916749
Atomization free energy at 298.15 K (kcal/mol): -1813.730050785