Molecule SMILES: NC1C2CCN2C1C#N
Rotational constants A, B, C (GHz): 2.5332, 1.61736, 1.32246
Dipole moment mu (Debye): 4.185
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1022.6185
Zero-point vibrational energy (Hartree): 0.149535
Internal energy at 0 K (Hartree): -398.083024
Internal energy at 298.15 K (Hartree): -398.074804
Enthalpy at 298.15 K (Hartree): -398.07386
Free energy at 298.15 K (Hartree): -398.116419
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1724.615615168
Atomization energy at 298.15 K (kcal/mol): -1735.455205634
Atomization enthalpy at 298.15 K (kcal/mol): -1745.531117647
Atomization free energy at 298.15 K (kcal/mol): -1602.333563847