Molecule SMILES: C1C2CCC3(CO3)CC12
Rotational constants A, B, C (GHz): 2.86225, 1.51454, 1.28685
Dipole moment mu (Debye): 1.7588
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1077.0429
Zero-point vibrational energy (Hartree): 0.184919
Internal energy at 0 K (Hartree): -387.076207
Internal energy at 298.15 K (Hartree): -387.068479
Enthalpy at 298.15 K (Hartree): -387.067534
Free energy at 298.15 K (Hartree): -387.108232
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -2029.4745475841
Atomization energy at 298.15 K (kcal/mol): -2043.2897857281
Atomization enthalpy at 298.15 K (kcal/mol): -2055.144058247
Atomization free energy at 298.15 K (kcal/mol): -1886.9446633601