Molecule SMILES: OC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 3.31237, 2.3333, 2.06044
Dipole moment mu (Debye): 3.1233
Isotropic polarizability alpha (Bohr^3): 62.37
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 733.6457
Zero-point vibrational energy (Hartree): 0.132383
Internal energy at 0 K (Hartree): -383.70825
Internal energy at 298.15 K (Hartree): -383.702132
Enthalpy at 298.15 K (Hartree): -383.701188
Free energy at 298.15 K (Hartree): -383.73819
Heat capacity at 298.15 K (cal/mol K): 25.186
Atomization energy at 0 K (kcal/mol): -1566.4356564841
Atomization energy at 298.15 K (kcal/mol): -1576.81716538
Atomization enthalpy at 298.15 K (kcal/mol): -1585.707712892
Atomization free energy at 298.15 K (kcal/mol): -1458.210434272