Molecule SMILES: C1OC2C3OC3CC12
Rotational constants A, B, C (GHz): 3.72492, 2.39501, 1.93825
Dipole moment mu (Debye): 3.0193
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 730.6801
Zero-point vibrational energy (Hartree): 0.132808
Internal energy at 0 K (Hartree): -383.707001
Internal energy at 298.15 K (Hartree): -383.701084
Enthalpy at 298.15 K (Hartree): -383.70014
Free energy at 298.15 K (Hartree): -383.736889
Heat capacity at 298.15 K (cal/mol K): 23.706
Atomization energy at 0 K (kcal/mol): -1565.651897743
Atomization energy at 298.15 K (kcal/mol): -1576.159535948
Atomization enthalpy at 298.15 K (kcal/mol): -1585.05008346
Atomization free energy at 298.15 K (kcal/mol): -1457.3940450631