Molecule SMILES: CCC([NH3+])C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 4.02958, 0.978, 0.81222
Dipole moment mu (Debye): 5.8627
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1405.5978
Zero-point vibrational energy (Hartree): 0.161362
Internal energy at 0 K (Hartree): -415.388456
Internal energy at 298.15 K (Hartree): -415.379561
Enthalpy at 298.15 K (Hartree): -415.378617
Free energy at 298.15 K (Hartree): -415.422625
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -1767.3301527981
Atomization energy at 298.15 K (kcal/mol): -1778.6340999241
Atomization enthalpy at 298.15 K (kcal/mol): -1789.303007942
Atomization free energy at 298.15 K (kcal/mol): -1638.540205638