Molecule SMILES: NC12CNC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.64287, 1.54667, 1.21083
Dipole moment mu (Debye): 3.4799
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1048.7816
Zero-point vibrational energy (Hartree): 0.137013
Internal energy at 0 K (Hartree): -414.12968
Internal energy at 298.15 K (Hartree): -414.120836
Enthalpy at 298.15 K (Hartree): -414.119892
Free energy at 298.15 K (Hartree): -414.162795
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1605.288503728
Atomization energy at 298.15 K (kcal/mol): -1614.847348325
Atomization enthalpy at 298.15 K (kcal/mol): -1624.330264333
Atomization free energy at 298.15 K (kcal/mol): -1489.208123854