Molecule SMILES: CC12CC(O)(C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.91735, 1.51817, 1.19655
Dipole moment mu (Debye): 2.7312
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1076.0955
Zero-point vibrational energy (Hartree): 0.159148
Internal energy at 0 K (Hartree): -423.048211
Internal energy at 298.15 K (Hartree): -423.040136
Enthalpy at 298.15 K (Hartree): -423.039192
Free energy at 298.15 K (Hartree): -423.080178
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1875.5735727711
Atomization energy at 298.15 K (kcal/mol): -1887.3933322951
Atomization enthalpy at 298.15 K (kcal/mol): -1898.0622403131
Atomization free energy at 298.15 K (kcal/mol): -1746.122231125