Molecule SMILES: CC1OC2CC11OCC21
Rotational constants A, B, C (GHz): 2.58926, 1.85828, 1.48482
Dipole moment mu (Debye): 0.9008
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 963.3796
Zero-point vibrational energy (Hartree): 0.159949
Internal energy at 0 K (Hartree): -422.903605
Internal energy at 298.15 K (Hartree): -422.896356
Enthalpy at 298.15 K (Hartree): -422.895412
Free energy at 298.15 K (Hartree): -422.934794
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1784.8320063171
Atomization energy at 298.15 K (kcal/mol): -1797.1700882751
Atomization enthalpy at 298.15 K (kcal/mol): -1807.838996293
Atomization free energy at 298.15 K (kcal/mol): -1654.8924626691