Molecule SMILES: CC12C3OC(C1O)C23O
Rotational constants A, B, C (GHz): 2.38767, 1.76152, 1.35335
Dipole moment mu (Debye): 2.2147
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 991.7472
Zero-point vibrational energy (Hartree): 0.134745
Internal energy at 0 K (Hartree): -458.890026
Internal energy at 298.15 K (Hartree): -458.88192
Enthalpy at 298.15 K (Hartree): -458.880976
Free energy at 298.15 K (Hartree): -458.922212
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1639.9778287571
Atomization energy at 298.15 K (kcal/mol): -1650.000402505
Atomization enthalpy at 298.15 K (kcal/mol): -1659.483318513
Atomization free energy at 298.15 K (kcal/mol): -1523.778849682