Molecule SMILES: CCC1C2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.16111, 1.30812, 1.244
Dipole moment mu (Debye): 3.4886
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1174.7365
Zero-point vibrational energy (Hartree): 0.157327
Internal energy at 0 K (Hartree): -423.014828
Internal energy at 298.15 K (Hartree): -423.005572
Enthalpy at 298.15 K (Hartree): -423.004628
Free energy at 298.15 K (Hartree): -423.049187
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -1854.6254398241
Atomization energy at 298.15 K (kcal/mol): -1865.7041112191
Atomization enthalpy at 298.15 K (kcal/mol): -1876.3730192371
Atomization free energy at 298.15 K (kcal/mol): -1726.6750997061