Molecule SMILES: CC1OC2(CC12)C(C)=O
Rotational constants A, B, C (GHz): 3.54779, 1.18284, 0.98562
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1242.4906
Zero-point vibrational energy (Hartree): 0.156639
Internal energy at 0 K (Hartree): -423.014895
Internal energy at 298.15 K (Hartree): -423.005729
Enthalpy at 298.15 K (Hartree): -423.004785
Free energy at 298.15 K (Hartree): -423.048997
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1854.6674829271
Atomization energy at 298.15 K (kcal/mol): -1865.802630132
Atomization enthalpy at 298.15 K (kcal/mol): -1876.47153815
Atomization free energy at 298.15 K (kcal/mol): -1726.5558729961