Molecule SMILES: N=C1NN=NN1CC#N
Rotational constants A, B, C (GHz): 3.08548, 1.29628, 1.03925
Dipole moment mu (Debye): 4.4153
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1095.4165
Zero-point vibrational energy (Hartree): 0.09022
Internal energy at 0 K (Hartree): -445.078406
Internal energy at 298.15 K (Hartree): -445.07044
Enthalpy at 298.15 K (Hartree): -445.069496
Free energy at 298.15 K (Hartree): -445.11227
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1276.247884488
Atomization energy at 298.15 K (kcal/mol): -1282.802215993
Atomization enthalpy at 298.15 K (kcal/mol): -1289.913147981
Atomization free energy at 298.15 K (kcal/mol): -1186.763218561