Molecule SMILES: CCC1CC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.42679, 1.15646, 0.9248
Dipole moment mu (Debye): 3.4618
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1353.5606
Zero-point vibrational energy (Hartree): 0.182019
Internal energy at 0 K (Hartree): -387.071721
Internal energy at 298.15 K (Hartree): -387.06266
Enthalpy at 298.15 K (Hartree): -387.061716
Free energy at 298.15 K (Hartree): -387.105953
Heat capacity at 298.15 K (cal/mol K): 34.011
Atomization energy at 0 K (kcal/mol): -2026.6595422101
Atomization energy at 298.15 K (kcal/mol): -2039.6383108571
Atomization enthalpy at 298.15 K (kcal/mol): -2051.493210885
Atomization free energy at 298.15 K (kcal/mol): -1885.5145703491