Molecule SMILES: CC12OC3(C)C1OC23
Rotational constants A, B, C (GHz): 3.75423, 2.15074, 1.64212
Dipole moment mu (Debye): 0.216
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 819.8883
Zero-point vibrational energy (Hartree): 0.127755
Internal energy at 0 K (Hartree): -383.640772
Internal energy at 298.15 K (Hartree): -383.633495
Enthalpy at 298.15 K (Hartree): -383.632551
Free energy at 298.15 K (Hartree): -383.671756
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1524.0926041821
Atomization energy at 298.15 K (kcal/mol): -1533.746830147
Atomization enthalpy at 298.15 K (kcal/mol): -1542.637377659
Atomization free energy at 298.15 K (kcal/mol): -1416.522501366