Molecule SMILES: CC(N)=[NH+]C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 5.04022, 1.06949, 0.88717
Dipole moment mu (Debye): 9.3376
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1259.036
Zero-point vibrational energy (Hartree): 0.125839
Internal energy at 0 K (Hartree): -430.274117
Internal energy at 298.15 K (Hartree): -430.266095
Enthalpy at 298.15 K (Hartree): -430.265151
Free energy at 298.15 K (Hartree): -430.307373
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1547.319849817
Atomization energy at 298.15 K (kcal/mol): -1556.505326559
Atomization enthalpy at 298.15 K (kcal/mol): -1565.395246562
Atomization free energy at 298.15 K (kcal/mol): -1437.705322679