Molecule SMILES: NC(CC#N)C(N)C#N
Rotational constants A, B, C (GHz): 3.56188, 0.84403, 0.77714
Dipole moment mu (Debye): 4.8245
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1445.1397
Zero-point vibrational energy (Hartree): 0.136267
Internal energy at 0 K (Hartree): -414.199874
Internal energy at 298.15 K (Hartree): -414.189942
Enthalpy at 298.15 K (Hartree): -414.188998
Free energy at 298.15 K (Hartree): -414.235269
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -1649.335870474
Atomization energy at 298.15 K (kcal/mol): -1658.211985279
Atomization enthalpy at 298.15 K (kcal/mol): -1667.694901287
Atomization free energy at 298.15 K (kcal/mol): -1534.68621112