Molecule SMILES: CC12OC3C(CC1O)C23
Rotational constants A, B, C (GHz): 2.40555, 2.04655, 1.4787
Dipole moment mu (Debye): 2.2897
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 952.074
Zero-point vibrational energy (Hartree): 0.160012
Internal energy at 0 K (Hartree): -422.999623
Internal energy at 298.15 K (Hartree): -422.99205
Enthalpy at 298.15 K (Hartree): -422.991106
Free energy at 298.15 K (Hartree): -423.031199
Heat capacity at 298.15 K (cal/mol K): 31.026
Atomization energy at 0 K (kcal/mol): -1845.0841654791
Atomization energy at 298.15 K (kcal/mol): -1857.2189345211
Atomization enthalpy at 298.15 K (kcal/mol): -1867.887842539
Atomization free energy at 298.15 K (kcal/mol): -1715.3874678141