Molecule SMILES: N=C1NN=CN1CC#N
Rotational constants A, B, C (GHz): 3.18356, 1.25616, 0.97098
Dipole moment mu (Debye): 3.2605
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1144.9839
Zero-point vibrational energy (Hartree): 0.102528
Internal energy at 0 K (Hartree): -429.060366
Internal energy at 298.15 K (Hartree): -429.052176
Enthalpy at 298.15 K (Hartree): -429.051232
Free energy at 298.15 K (Hartree): -429.094567
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1413.531793472
Atomization energy at 298.15 K (kcal/mol): -1420.834743214
Atomization enthalpy at 298.15 K (kcal/mol): -1428.538671207
Atomization free energy at 298.15 K (kcal/mol): -1317.881224111