Molecule SMILES: CCC([NH3+])C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 3.97136, 1.0137, 0.83494
Dipole moment mu (Debye): 3.6691
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1380.8757
Zero-point vibrational energy (Hartree): 0.1622
Internal energy at 0 K (Hartree): -415.417744
Internal energy at 298.15 K (Hartree): -415.408941
Enthalpy at 298.15 K (Hartree): -415.407997
Free energy at 298.15 K (Hartree): -415.451658
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1785.7086363901
Atomization energy at 298.15 K (kcal/mol): -1797.0703143441
Atomization enthalpy at 298.15 K (kcal/mol): -1807.739222362
Atomization free energy at 298.15 K (kcal/mol): -1656.758674435