Molecule SMILES: CC12CCC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.20235, 1.62469, 1.43108
Dipole moment mu (Debye): 2.3812
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1042.0022
Zero-point vibrational energy (Hartree): 0.157475
Internal energy at 0 K (Hartree): -423.026512
Internal energy at 298.15 K (Hartree): -423.017582
Enthalpy at 298.15 K (Hartree): -423.016638
Free energy at 298.15 K (Hartree): -423.059957
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1861.9572549801
Atomization energy at 298.15 K (kcal/mol): -1873.2404943091
Atomization enthalpy at 298.15 K (kcal/mol): -1883.909402327
Atomization free energy at 298.15 K (kcal/mol): -1733.4333716361