Molecule SMILES: CC12OCC3C(CO1)C23
Rotational constants A, B, C (GHz): 2.51254, 2.04206, 1.62386
Dipole moment mu (Debye): 2.521
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 922.2146
Zero-point vibrational energy (Hartree): 0.161101
Internal energy at 0 K (Hartree): -423.034231
Internal energy at 298.15 K (Hartree): -423.02697
Enthalpy at 298.15 K (Hartree): -423.026026
Free energy at 298.15 K (Hartree): -423.065719
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1866.800996951
Atomization energy at 298.15 K (kcal/mol): -1879.131548801
Atomization enthalpy at 298.15 K (kcal/mol): -1889.800456819
Atomization free energy at 298.15 K (kcal/mol): -1737.049078494