Molecule SMILES: CNC1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.56788, 1.2633, 0.98644
Dipole moment mu (Debye): 5.3235
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1241.5264
Zero-point vibrational energy (Hartree): 0.148262
Internal energy at 0 K (Hartree): -398.080173
Internal energy at 298.15 K (Hartree): -398.071493
Enthalpy at 298.15 K (Hartree): -398.070549
Free energy at 298.15 K (Hartree): -398.113837
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1722.826587009
Atomization energy at 298.15 K (kcal/mol): -1733.377523335
Atomization enthalpy at 298.15 K (kcal/mol): -1743.453435348
Atomization free energy at 298.15 K (kcal/mol): -1600.713335609