Molecule SMILES: CC12CNC1CN=CO2
Rotational constants A, B, C (GHz): 2.42905, 1.7884, 1.45592
Dipole moment mu (Debye): 3.2563
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 993.8199
Zero-point vibrational energy (Hartree): 0.161123
Internal energy at 0 K (Hartree): -419.200131
Internal energy at 298.15 K (Hartree): -419.192248
Enthalpy at 298.15 K (Hartree): -419.191303
Free energy at 298.15 K (Hartree): -419.232428
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1810.029630212
Atomization energy at 298.15 K (kcal/mol): -1821.9692439551
Atomization enthalpy at 298.15 K (kcal/mol): -1832.637524464
Atomization free energy at 298.15 K (kcal/mol): -1680.4251763701