Molecule SMILES: CCC1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.46467, 1.06795, 1.04074
Dipole moment mu (Debye): 3.2362
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1276.6266
Zero-point vibrational energy (Hartree): 0.183875
Internal energy at 0 K (Hartree): -387.10482
Internal energy at 298.15 K (Hartree): -387.096558
Enthalpy at 298.15 K (Hartree): -387.095613
Free energy at 298.15 K (Hartree): -387.137819
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -2047.4294626011
Atomization energy at 298.15 K (kcal/mol): -2060.9096109391
Atomization enthalpy at 298.15 K (kcal/mol): -2072.763883458
Atomization free energy at 298.15 K (kcal/mol): -1905.5107721431