Molecule SMILES: CC12OC3C1OC23
Rotational constants A, B, C (GHz): 4.61927, 3.35452, 2.50947
Dipole moment mu (Debye): 0.5216
Isotropic polarizability alpha (Bohr^3): 53.15
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 566.3192
Zero-point vibrational energy (Hartree): 0.100203
Internal energy at 0 K (Hartree): -344.338878
Internal energy at 298.15 K (Hartree): -344.333257
Enthalpy at 298.15 K (Hartree): -344.332312
Free energy at 298.15 K (Hartree): -344.367958
Heat capacity at 298.15 K (cal/mol K): 21.871
Atomization energy at 0 K (kcal/mol): -1238.8420729981
Atomization energy at 298.15 K (kcal/mol): -1246.869168126
Atomization enthalpy at 298.15 K (kcal/mol): -1253.980727623
Atomization free energy at 298.15 K (kcal/mol): -1152.575273223