Molecule SMILES: CC1CC2OC1C1OC21
Rotational constants A, B, C (GHz): 2.94107, 1.70121, 1.49084
Dipole moment mu (Debye): 2.9964
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 960.0866
Zero-point vibrational energy (Hartree): 0.161704
Internal energy at 0 K (Hartree): -423.011015
Internal energy at 298.15 K (Hartree): -423.004078
Enthalpy at 298.15 K (Hartree): -423.003134
Free energy at 298.15 K (Hartree): -423.042057
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1852.2327480071
Atomization energy at 298.15 K (kcal/mol): -1864.766612773
Atomization enthalpy at 298.15 K (kcal/mol): -1875.435520791
Atomization free energy at 298.15 K (kcal/mol): -1722.200960536