Molecule SMILES: CC1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.95056, 1.97428, 1.67054
Dipole moment mu (Debye): 3.2255
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 873.7663
Zero-point vibrational energy (Hartree): 0.154828
Internal energy at 0 K (Hartree): -347.830101
Internal energy at 298.15 K (Hartree): -347.822643
Enthalpy at 298.15 K (Hartree): -347.821699
Free energy at 298.15 K (Hartree): -347.861834
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1779.2314884921
Atomization energy at 298.15 K (kcal/mol): -1790.5498683251
Atomization enthalpy at 298.15 K (kcal/mol): -1800.626407847
Atomization free energy at 298.15 K (kcal/mol): -1659.016451817