Molecule SMILES: C1C2OC3(COC3)C12
Rotational constants A, B, C (GHz): 5.07532, 1.659, 1.5711
Dipole moment mu (Debye): 2.4323
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 844.7152
Zero-point vibrational energy (Hartree): 0.1305
Internal energy at 0 K (Hartree): -383.667466
Internal energy at 298.15 K (Hartree): -383.660816
Enthalpy at 298.15 K (Hartree): -383.659872
Free energy at 298.15 K (Hartree): -383.698455
Heat capacity at 298.15 K (cal/mol K): 25.498
Atomization energy at 0 K (kcal/mol): -1540.843329428
Atomization energy at 298.15 K (kcal/mol): -1550.891003536
Atomization enthalpy at 298.15 K (kcal/mol): -1559.781551048
Atomization free energy at 298.15 K (kcal/mol): -1433.276364157