Molecule SMILES: COC(=O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.87689, 1.03495, 1.01742
Dipole moment mu (Debye): 1.6889
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1270.9782
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -423.02888
Internal energy at 298.15 K (Hartree): -423.020116
Enthalpy at 298.15 K (Hartree): -423.019172
Free energy at 298.15 K (Hartree): -423.063415
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1863.4431962921
Atomization energy at 298.15 K (kcal/mol): -1874.830602115
Atomization enthalpy at 298.15 K (kcal/mol): -1885.4995101331
Atomization free energy at 298.15 K (kcal/mol): -1735.603297758