Molecule SMILES: CCC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.27784, 1.62393, 1.34973
Dipole moment mu (Debye): 3.244
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 986.187
Zero-point vibrational energy (Hartree): 0.153528
Internal energy at 0 K (Hartree): -347.799981
Internal energy at 298.15 K (Hartree): -347.792205
Enthalpy at 298.15 K (Hartree): -347.791261
Free energy at 298.15 K (Hartree): -347.832434
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1760.3309174121
Atomization energy at 298.15 K (kcal/mol): -1771.4497493831
Atomization enthalpy at 298.15 K (kcal/mol): -1781.526288905
Atomization free energy at 298.15 K (kcal/mol): -1640.567687217