Molecule SMILES: C1OC23CC(OC2)C13
Rotational constants A, B, C (GHz): 4.01935, 2.19734, 2.08782
Dipole moment mu (Debye): 1.117
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 719.7229
Zero-point vibrational energy (Hartree): 0.132212
Internal energy at 0 K (Hartree): -383.609313
Internal energy at 298.15 K (Hartree): -383.603589
Enthalpy at 298.15 K (Hartree): -383.602645
Free energy at 298.15 K (Hartree): -383.638741
Heat capacity at 298.15 K (cal/mol K): 24.136
Atomization energy at 0 K (kcal/mol): -1504.351798551
Atomization energy at 298.15 K (kcal/mol): -1514.980545993
Atomization enthalpy at 298.15 K (kcal/mol): -1523.871093505
Atomization free energy at 298.15 K (kcal/mol): -1395.8052917311