Molecule SMILES: CC1(O)CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.17555, 1.56193, 1.23103
Dipole moment mu (Debye): 3.858
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1103.84
Zero-point vibrational energy (Hartree): 0.15632
Internal energy at 0 K (Hartree): -460.121838
Internal energy at 298.15 K (Hartree): -460.112524
Enthalpy at 298.15 K (Hartree): -460.11158
Free energy at 298.15 K (Hartree): -460.155314
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1785.0993251511
Atomization energy at 298.15 K (kcal/mol): -1796.140973515
Atomization enthalpy at 298.15 K (kcal/mol): -1806.809881533
Atomization free energy at 298.15 K (kcal/mol): -1656.338870914