Molecule SMILES: CNC=[NH+]C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 6.89523, 0.75016, 0.67946
Dipole moment mu (Debye): 12.1839
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.134
Electronic spatial extent r2 (Bohr^2): 1600.7229
Zero-point vibrational energy (Hartree): 0.126535
Internal energy at 0 K (Hartree): -430.234322
Internal energy at 298.15 K (Hartree): -430.225661
Enthalpy at 298.15 K (Hartree): -430.224717
Free energy at 298.15 K (Hartree): -430.269135
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1522.348129162
Atomization energy at 298.15 K (kcal/mol): -1531.132627653
Atomization enthalpy at 298.15 K (kcal/mol): -1540.022547656
Atomization free energy at 298.15 K (kcal/mol): -1413.710633537