Molecule SMILES: CC1(O)CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.62118, 1.49707, 1.20197
Dipole moment mu (Debye): 3.083
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1088.4646
Zero-point vibrational energy (Hartree): 0.157103
Internal energy at 0 K (Hartree): -423.020581
Internal energy at 298.15 K (Hartree): -423.011845
Enthalpy at 298.15 K (Hartree): -423.010901
Free energy at 298.15 K (Hartree): -423.054212
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1858.2354991011
Atomization energy at 298.15 K (kcal/mol): -1869.640475176
Atomization enthalpy at 298.15 K (kcal/mol): -1880.309383194
Atomization free energy at 298.15 K (kcal/mol): -1729.8283324311