Molecule SMILES: c1cn2c(c1C#N)CC2
Rotational constants A, B, C (GHz): 3.46604, 1.36063, 0.98937
Dipole moment mu (Debye): 6.6091
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1128.0097
Zero-point vibrational energy (Hartree): 0.115524
Internal energy at 0 K (Hartree): -379.695711
Internal energy at 298.15 K (Hartree): -379.688497
Enthalpy at 298.15 K (Hartree): -379.687553
Free energy at 298.15 K (Hartree): -379.727846
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1630.8626330231
Atomization energy at 298.15 K (kcal/mol): -1639.66846682
Atomization enthalpy at 298.15 K (kcal/mol): -1647.965390818
Atomization free energy at 298.15 K (kcal/mol): -1528.154469939