Molecule SMILES: CN1C(=N)NN=C1C#N
Rotational constants A, B, C (GHz): 3.42628, 1.38257, 0.99119
Dipole moment mu (Debye): 2.9002
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1102.5074
Zero-point vibrational energy (Hartree): 0.102139
Internal energy at 0 K (Hartree): -429.067104
Internal energy at 298.15 K (Hartree): -429.058614
Enthalpy at 298.15 K (Hartree): -429.057669
Free energy at 298.15 K (Hartree): -429.101068
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1417.759949114
Atomization energy at 298.15 K (kcal/mol): -1424.874646156
Atomization enthalpy at 298.15 K (kcal/mol): -1432.57794664
Atomization free energy at 298.15 K (kcal/mol): -1321.96066012