Molecule SMILES: NC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.56021, 1.98475, 1.53918
Dipole moment mu (Debye): 5.5536
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 853.3305
Zero-point vibrational energy (Hartree): 0.095993
Internal energy at 0 K (Hartree): -357.645459
Internal energy at 298.15 K (Hartree): -357.637664
Enthalpy at 298.15 K (Hartree): -357.636719
Free energy at 298.15 K (Hartree): -357.677794
Heat capacity at 298.15 K (cal/mol K): 27.477
Atomization energy at 0 K (kcal/mol): -1354.572930359
Atomization energy at 298.15 K (kcal/mol): -1361.235820921
Atomization enthalpy at 298.15 K (kcal/mol): -1368.346752909
Atomization free energy at 298.15 K (kcal/mol): -1267.494761447