Molecule SMILES: O=CN1CC=C2CCC12
Rotational constants A, B, C (GHz): 3.69689, 1.2568, 0.9928
Dipole moment mu (Debye): 4.2013
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1176.2755
Zero-point vibrational energy (Hartree): 0.14917
Internal energy at 0 K (Hartree): -401.952321
Internal energy at 298.15 K (Hartree): -401.944619
Enthalpy at 298.15 K (Hartree): -401.943675
Free energy at 298.15 K (Hartree): -401.984927
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1803.47341618
Atomization energy at 298.15 K (kcal/mol): -1814.638683817
Atomization enthalpy at 298.15 K (kcal/mol): -1824.71459583
Atomization free energy at 298.15 K (kcal/mol): -1681.056450424