Molecule SMILES: CC1(C)OCC2OC12
Rotational constants A, B, C (GHz): 3.21916, 2.06621, 1.81217
Dipole moment mu (Debye): 2.1403
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 831.9533
Zero-point vibrational energy (Hartree): 0.152815
Internal energy at 0 K (Hartree): -384.933448
Internal energy at 298.15 K (Hartree): -384.925779
Enthalpy at 298.15 K (Hartree): -384.924835
Free energy at 298.15 K (Hartree): -384.964883
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1707.4068083521
Atomization energy at 298.15 K (kcal/mol): -1718.592156277
Atomization enthalpy at 298.15 K (kcal/mol): -1728.668695799
Atomization free energy at 298.15 K (kcal/mol): -1586.748750323