Molecule SMILES: CC1OC2CC1OC2C
Rotational constants A, B, C (GHz): 2.92191, 1.47489, 1.37823
Dipole moment mu (Debye): 1.1799
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1070.9621
Zero-point vibrational energy (Hartree): 0.18377
Internal energy at 0 K (Hartree): -424.241748
Internal energy at 298.15 K (Hartree): -424.233675
Enthalpy at 298.15 K (Hartree): -424.232731
Free energy at 298.15 K (Hartree): -424.273893
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1996.67716219
Atomization energy at 298.15 K (kcal/mol): -2010.2752822201
Atomization enthalpy at 298.15 K (kcal/mol): -2022.130182248
Atomization free energy at 298.15 K (kcal/mol): -1853.966555374