Molecule SMILES: OC1CCC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.18038, 1.87606, 1.19113
Dipole moment mu (Debye): 4.0566
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1063.5648
Zero-point vibrational energy (Hartree): 0.159852
Internal energy at 0 K (Hartree): -423.044098
Internal energy at 298.15 K (Hartree): -423.036027
Enthalpy at 298.15 K (Hartree): -423.035082
Free energy at 298.15 K (Hartree): -423.076917
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1872.9926282541
Atomization energy at 298.15 K (kcal/mol): -1884.814897814
Atomization enthalpy at 298.15 K (kcal/mol): -1895.483178323
Atomization free energy at 298.15 K (kcal/mol): -1744.0759242761