Molecule SMILES: C1C2C1C1=CN=NN21
Rotational constants A, B, C (GHz): 5.75653, 2.10883, 1.77522
Dipole moment mu (Debye): 5.1866
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 712.158
Zero-point vibrational energy (Hartree): 0.098123
Internal energy at 0 K (Hartree): -357.564652
Internal energy at 298.15 K (Hartree): -357.559234
Enthalpy at 298.15 K (Hartree): -357.55829
Free energy at 298.15 K (Hartree): -357.594114
Heat capacity at 298.15 K (cal/mol K): 21.221
Atomization energy at 0 K (kcal/mol): -1303.8658105961
Atomization energy at 298.15 K (kcal/mol): -1312.0202900511
Atomization enthalpy at 298.15 K (kcal/mol): -1319.131849548
Atomization free energy at 298.15 K (kcal/mol): -1214.9848083271