Molecule SMILES: N=C1NN=CN=C1C#N
Rotational constants A, B, C (GHz): 3.19256, 1.55005, 1.04344
Dipole moment mu (Debye): 5.4295
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.1156
HOMO-LUMO gap (Hartree): 0.1365
Electronic spatial extent r2 (Bohr^2): 1025.8775
Zero-point vibrational energy (Hartree): 0.079893
Internal energy at 0 K (Hartree): -427.851527
Internal energy at 298.15 K (Hartree): -427.844469
Enthalpy at 298.15 K (Hartree): -427.843525
Free energy at 298.15 K (Hartree): -427.883403
Heat capacity at 298.15 K (cal/mol K): 25.858
Atomization energy at 0 K (kcal/mol): -1282.826061335
Atomization energy at 298.15 K (kcal/mol): -1289.062245777
Atomization enthalpy at 298.15 K (kcal/mol): -1295.58018176
Atomization free energy at 298.15 K (kcal/mol): -1199.087495321