Molecule SMILES: C1OC2CC34CC(O3)C124
Rotational constants A, B, C (GHz): 3.39861, 1.79809, 1.50915
Dipole moment mu (Debye): 1.6771
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 894.2978
Zero-point vibrational energy (Hartree): 0.136102
Internal energy at 0 K (Hartree): -421.668368
Internal energy at 298.15 K (Hartree): -421.661881
Enthalpy at 298.15 K (Hartree): -421.660936
Free energy at 298.15 K (Hartree): -421.698874
Heat capacity at 298.15 K (cal/mol K): 27.134
Atomization energy at 0 K (kcal/mol): -1637.5612915981
Atomization energy at 298.15 K (kcal/mol): -1648.6004299261
Atomization enthalpy at 298.15 K (kcal/mol): -1658.082718425
Atomization free energy at 298.15 K (kcal/mol): -1520.564121075