Molecule SMILES: CC1CC2OC(C)OC12
Rotational constants A, B, C (GHz): 2.87185, 1.38094, 1.15847
Dipole moment mu (Debye): 0.8993
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1166.8299
Zero-point vibrational energy (Hartree): 0.18259
Internal energy at 0 K (Hartree): -424.230746
Internal energy at 298.15 K (Hartree): -424.2221
Enthalpy at 298.15 K (Hartree): -424.221156
Free energy at 298.15 K (Hartree): -424.264293
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1989.7733081721
Atomization energy at 298.15 K (kcal/mol): -2003.011865545
Atomization enthalpy at 298.15 K (kcal/mol): -2014.8667655731
Atomization free energy at 298.15 K (kcal/mol): -1847.942468974