Molecule SMILES: NC1C2NCC12C#N
Rotational constants A, B, C (GHz): 3.60382, 1.73374, 1.42229
Dipole moment mu (Debye): 3.6062
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 883.5719
Zero-point vibrational energy (Hartree): 0.12108
Internal energy at 0 K (Hartree): -358.799952
Internal energy at 298.15 K (Hartree): -358.79279
Enthalpy at 298.15 K (Hartree): -358.791846
Free energy at 298.15 K (Hartree): -358.831148
Heat capacity at 298.15 K (cal/mol K): 27.289
Atomization energy at 0 K (kcal/mol): -1451.176058382
Atomization energy at 298.15 K (kcal/mol): -1460.013267629
Atomization enthalpy at 298.15 K (kcal/mol): -1468.310819136
Atomization free energy at 298.15 K (kcal/mol): -1350.012194947