Molecule SMILES: O=CN1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.04183, 1.33776, 0.99857
Dipole moment mu (Debye): 4.1439
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1137.3295
Zero-point vibrational energy (Hartree): 0.124678
Internal energy at 0 K (Hartree): -437.919049
Internal energy at 298.15 K (Hartree): -437.911303
Enthalpy at 298.15 K (Hartree): -437.910359
Free energy at 298.15 K (Hartree): -437.952161
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1646.261703883
Atomization energy at 298.15 K (kcal/mol): -1655.621628127
Atomization enthalpy at 298.15 K (kcal/mol): -1664.51154813
Atomization free energy at 298.15 K (kcal/mol): -1537.277195781