Molecule SMILES: CC12CC3(O)C1C(O)C23
Rotational constants A, B, C (GHz): 2.47064, 1.74815, 1.19021
Dipole moment mu (Debye): 0.4558
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1064.511
Zero-point vibrational energy (Hartree): 0.157841
Internal energy at 0 K (Hartree): -422.953939
Internal energy at 298.15 K (Hartree): -422.945488
Enthalpy at 298.15 K (Hartree): -422.944544
Free energy at 298.15 K (Hartree): -422.986171
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1816.4170443231
Atomization energy at 298.15 K (kcal/mol): -1828.000860463
Atomization enthalpy at 298.15 K (kcal/mol): -1838.6697684811
Atomization free energy at 298.15 K (kcal/mol): -1687.131992562