Molecule SMILES: C1C2CC34CC(O3)C14O2
Rotational constants A, B, C (GHz): 3.29584, 1.86448, 1.8434
Dipole moment mu (Debye): 0.9251
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 833.2052
Zero-point vibrational energy (Hartree): 0.13719
Internal energy at 0 K (Hartree): -421.691371
Internal energy at 298.15 K (Hartree): -421.685289
Enthalpy at 298.15 K (Hartree): -421.684345
Free energy at 298.15 K (Hartree): -421.721303
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1651.9958811251
Atomization energy at 298.15 K (kcal/mol): -1663.2891605981
Atomization enthalpy at 298.15 K (kcal/mol): -1672.7720766061
Atomization free energy at 298.15 K (kcal/mol): -1534.638520436