Molecule SMILES: N#CC1NC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.56689, 1.33785, 1.02348
Dipole moment mu (Debye): 4.3495
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.3303
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1095.4521
Zero-point vibrational energy (Hartree): 0.065466
Internal energy at 0 K (Hartree): -410.570809
Internal energy at 298.15 K (Hartree): -410.562779
Enthalpy at 298.15 K (Hartree): -410.561835
Free energy at 298.15 K (Hartree): -410.60389
Heat capacity at 298.15 K (cal/mol K): 27.769
Atomization energy at 0 K (kcal/mol): -1255.619781131
Atomization energy at 298.15 K (kcal/mol): -1260.35810159
Atomization enthalpy at 298.15 K (kcal/mol): -1266.283041568
Atomization free energy at 298.15 K (kcal/mol): -1179.630951267