Molecule SMILES: CC(C)([NH3+])C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 3.17447, 1.25547, 1.11612
Dipole moment mu (Debye): 5.269
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1164.0637
Zero-point vibrational energy (Hartree): 0.160508
Internal energy at 0 K (Hartree): -415.41189
Internal energy at 298.15 K (Hartree): -415.40298
Enthalpy at 298.15 K (Hartree): -415.402035
Free energy at 298.15 K (Hartree): -415.445329
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1782.0351987041
Atomization energy at 298.15 K (kcal/mol): -1793.3297331951
Atomization enthalpy at 298.15 K (kcal/mol): -1803.998013704
Atomization free energy at 298.15 K (kcal/mol): -1652.787169974