Molecule SMILES: CC12OCC3(C)OC1C23
Rotational constants A, B, C (GHz): 3.36211, 1.55397, 1.35695
Dipole moment mu (Debye): 2.156
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1020.5699
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -422.991779
Internal energy at 298.15 K (Hartree): -422.983816
Enthalpy at 298.15 K (Hartree): -422.982872
Free energy at 298.15 K (Hartree): -423.023578
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1840.1619848831
Atomization energy at 298.15 K (kcal/mol): -1852.0520254151
Atomization enthalpy at 298.15 K (kcal/mol): -1862.720933433
Atomization free energy at 298.15 K (kcal/mol): -1710.605221725