Molecule SMILES: CC1CCC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.06436, 1.91769, 1.1876
Dipole moment mu (Debye): 2.7686
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1107.8784
Zero-point vibrational energy (Hartree): 0.183446
Internal energy at 0 K (Hartree): -387.123628
Internal energy at 298.15 K (Hartree): -387.115325
Enthalpy at 298.15 K (Hartree): -387.114381
Free energy at 298.15 K (Hartree): -387.156604
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -2059.2316518731
Atomization energy at 298.15 K (kcal/mol): -2072.6860723421
Atomization enthalpy at 298.15 K (kcal/mol): -2084.54097237
Atomization free energy at 298.15 K (kcal/mol): -1917.2985287081