Molecule SMILES: CC1(O)CC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.34024, 1.06772, 0.98718
Dipole moment mu (Debye): 4.0063
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1261.4873
Zero-point vibrational energy (Hartree): 0.155935
Internal energy at 0 K (Hartree): -423.020118
Internal energy at 298.15 K (Hartree): -423.01092
Enthalpy at 298.15 K (Hartree): -423.009976
Free energy at 298.15 K (Hartree): -423.054144
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1857.9449624341
Atomization energy at 298.15 K (kcal/mol): -1869.0600293511
Atomization enthalpy at 298.15 K (kcal/mol): -1879.728937369
Atomization free energy at 298.15 K (kcal/mol): -1729.785661819