Molecule SMILES: CC12CC3(O)CC1C23C
Rotational constants A, B, C (GHz): 2.41323, 1.58075, 1.37921
Dipole moment mu (Debye): 0.8517
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1083.1142
Zero-point vibrational energy (Hartree): 0.181081
Internal energy at 0 K (Hartree): -387.054179
Internal energy at 298.15 K (Hartree): -387.045025
Enthalpy at 298.15 K (Hartree): -387.044081
Free energy at 298.15 K (Hartree): -387.087233
Heat capacity at 298.15 K (cal/mol K): 35.526
Atomization energy at 0 K (kcal/mol): -2015.651779332
Atomization energy at 298.15 K (kcal/mol): -2028.5721896421
Atomization enthalpy at 298.15 K (kcal/mol): -2040.42708967
Atomization free energy at 298.15 K (kcal/mol): -1873.7676018691