Molecule SMILES: NC(=[NH2+])O[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.173, 1.24991, 0.93593
Dipole moment mu (Debye): 12.3358
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1227.3369
Zero-point vibrational energy (Hartree): 0.086999
Internal energy at 0 K (Hartree): -448.918162
Internal energy at 298.15 K (Hartree): -448.908668
Enthalpy at 298.15 K (Hartree): -448.907724
Free energy at 298.15 K (Hartree): -448.953423
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1336.568442131
Atomization energy at 298.15 K (kcal/mol): -1342.164567393
Atomization enthalpy at 298.15 K (kcal/mol): -1349.275499381
Atomization free energy at 298.15 K (kcal/mol): -1248.320596443