Molecule SMILES: O=CC12CC3C(CO1)C23
Rotational constants A, B, C (GHz): 3.30229, 1.57983, 1.32361
Dipole moment mu (Debye): 3.0517
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 974.8495
Zero-point vibrational energy (Hartree): 0.13653
Internal energy at 0 K (Hartree): -421.803653
Internal energy at 298.15 K (Hartree): -421.796504
Enthalpy at 298.15 K (Hartree): -421.79556
Free energy at 298.15 K (Hartree): -421.835352
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1722.4538466631
Atomization energy at 298.15 K (kcal/mol): -1733.0775740331
Atomization enthalpy at 298.15 K (kcal/mol): -1742.560490041
Atomization free energy at 298.15 K (kcal/mol): -1606.205294377