Molecule SMILES: CN1CC2(C1)CN=CO2
Rotational constants A, B, C (GHz): 4.79505, 1.05513, 1.00713
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1236.5393
Zero-point vibrational energy (Hartree): 0.159993
Internal energy at 0 K (Hartree): -419.194115
Internal energy at 298.15 K (Hartree): -419.185974
Enthalpy at 298.15 K (Hartree): -419.18503
Free energy at 298.15 K (Hartree): -419.227185
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1806.2545360681
Atomization energy at 298.15 K (kcal/mol): -1818.032252489
Atomization enthalpy at 298.15 K (kcal/mol): -1828.701160507
Atomization free energy at 298.15 K (kcal/mol): -1677.1351466831