Molecule SMILES: CC1CC11OC(=O)C1C
Rotational constants A, B, C (GHz): 2.66479, 1.2641, 1.08981
Dipole moment mu (Debye): 4.0193
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1207.0596
Zero-point vibrational energy (Hartree): 0.157615
Internal energy at 0 K (Hartree): -423.047335
Internal energy at 298.15 K (Hartree): -423.038241
Enthalpy at 298.15 K (Hartree): -423.037296
Free energy at 298.15 K (Hartree): -423.08114
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1875.023874887
Atomization energy at 298.15 K (kcal/mol): -1886.2042027401
Atomization enthalpy at 298.15 K (kcal/mol): -1896.8724832491
Atomization free energy at 298.15 K (kcal/mol): -1746.725894783