Molecule SMILES: CC1=CC(C#N)N2CC12
Rotational constants A, B, C (GHz): 3.26256, 1.29916, 1.07758
Dipole moment mu (Debye): 4.5716
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1138.7519
Zero-point vibrational energy (Hartree): 0.136615
Internal energy at 0 K (Hartree): -380.865899
Internal energy at 298.15 K (Hartree): -380.857894
Enthalpy at 298.15 K (Hartree): -380.85695
Free energy at 298.15 K (Hartree): -380.898471
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1737.314514801
Atomization energy at 298.15 K (kcal/mol): -1747.401094467
Atomization enthalpy at 298.15 K (kcal/mol): -1756.884010475
Atomization free energy at 298.15 K (kcal/mol): -1621.509611378