Molecule SMILES: OC1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 3.05473, 2.21822, 1.56139
Dipole moment mu (Debye): 4.0561
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 832.0043
Zero-point vibrational energy (Hartree): 0.129919
Internal energy at 0 K (Hartree): -383.725076
Internal energy at 298.15 K (Hartree): -383.717799
Enthalpy at 298.15 K (Hartree): -383.716855
Free energy at 298.15 K (Hartree): -383.757132
Heat capacity at 298.15 K (cal/mol K): 27.479
Atomization energy at 0 K (kcal/mol): -1576.9941229181
Atomization energy at 298.15 K (kcal/mol): -1586.648348883
Atomization enthalpy at 298.15 K (kcal/mol): -1595.538896395
Atomization free energy at 298.15 K (kcal/mol): -1470.09670975