Molecule SMILES: CC1OCC(CO1)(C)C
Rotational constants A, B, C (GHz): 3.12983, 1.18198, 1.09705
Dipole moment mu (Debye): 1.4788
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1262.0302
Zero-point vibrational energy (Hartree): 0.205153
Internal energy at 0 K (Hartree): -425.449103
Internal energy at 298.15 K (Hartree): -425.439614
Enthalpy at 298.15 K (Hartree): -425.43867
Free energy at 298.15 K (Hartree): -425.482497
Heat capacity at 298.15 K (cal/mol K): 37.034
Atomization energy at 0 K (kcal/mol): -2126.4516709711
Atomization energy at 298.15 K (kcal/mol): -2140.938343745
Atomization enthalpy at 298.15 K (kcal/mol): -2153.979235783
Atomization free energy at 298.15 K (kcal/mol): -1971.1538611241