Molecule SMILES: CC12CC(CO1)C1OC21
Rotational constants A, B, C (GHz): 2.5883, 1.9573, 1.67637
Dipole moment mu (Debye): 2.6987
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 913.8643
Zero-point vibrational energy (Hartree): 0.160812
Internal energy at 0 K (Hartree): -423.007395
Internal energy at 298.15 K (Hartree): -423.000423
Enthalpy at 298.15 K (Hartree): -422.999479
Free energy at 298.15 K (Hartree): -423.038184
Heat capacity at 298.15 K (cal/mol K): 29.376
Atomization energy at 0 K (kcal/mol): -1849.961165427
Atomization energy at 298.15 K (kcal/mol): -1862.4730673781
Atomization enthalpy at 298.15 K (kcal/mol): -1873.1419753961
Atomization free energy at 298.15 K (kcal/mol): -1719.7706181791