Molecule SMILES: NC1=CC(=O)C2(CN2)C1
Rotational constants A, B, C (GHz): 3.04737, 1.39495, 1.03464
Dipole moment mu (Debye): 5.5684
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1134.9921
Zero-point vibrational energy (Hartree): 0.137765
Internal energy at 0 K (Hartree): -418.033374
Internal energy at 298.15 K (Hartree): -418.025309
Enthalpy at 298.15 K (Hartree): -418.024365
Free energy at 298.15 K (Hartree): -418.065831
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1705.730731813
Atomization energy at 298.15 K (kcal/mol): -1715.77903343
Atomization enthalpy at 298.15 K (kcal/mol): -1725.261949438
Atomization free energy at 298.15 K (kcal/mol): -1589.597641183