Molecule SMILES: CC12CC(O)C1C(=O)C2
Rotational constants A, B, C (GHz): 2.14081, 1.77402, 1.16818
Dipole moment mu (Debye): 4.1825
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1098.9537
Zero-point vibrational energy (Hartree): 0.157438
Internal energy at 0 K (Hartree): -423.019156
Internal energy at 298.15 K (Hartree): -423.010371
Enthalpy at 298.15 K (Hartree): -423.009426
Free energy at 298.15 K (Hartree): -423.052844
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1857.3412987761
Atomization energy at 298.15 K (kcal/mol): -1868.7155269101
Atomization enthalpy at 298.15 K (kcal/mol): -1879.3838074191
Atomization free energy at 298.15 K (kcal/mol): -1728.969900119