Molecule SMILES: CC1C2C(=O)C(O)C12O
Rotational constants A, B, C (GHz): 2.00134, 1.53718, 1.43316
Dipole moment mu (Debye): 2.5831
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1046.041
Zero-point vibrational energy (Hartree): 0.133153
Internal energy at 0 K (Hartree): -458.941877
Internal energy at 298.15 K (Hartree): -458.932644
Enthalpy at 298.15 K (Hartree): -458.9317
Free energy at 298.15 K (Hartree): -458.97551
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1672.5147979161
Atomization energy at 298.15 K (kcal/mol): -1681.830169021
Atomization enthalpy at 298.15 K (kcal/mol): -1691.313085029
Atomization free energy at 298.15 K (kcal/mol): -1557.223824364