Molecule SMILES: O=CN1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.43369, 1.58513, 1.17763
Dipole moment mu (Debye): 6.3677
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1039.3173
Zero-point vibrational energy (Hartree): 0.113078
Internal energy at 0 K (Hartree): -416.799803
Internal energy at 298.15 K (Hartree): -416.792032
Enthalpy at 298.15 K (Hartree): -416.791088
Free energy at 298.15 K (Hartree): -416.832751
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1559.505447088
Atomization energy at 298.15 K (kcal/mol): -1567.9611308631
Atomization enthalpy at 298.15 K (kcal/mol): -1576.258054861
Atomization free energy at 298.15 K (kcal/mol): -1457.051425149