Molecule SMILES: C1C2NCC3=C2N1C=N3
Rotational constants A, B, C (GHz): 3.02464, 2.30498, 1.50049
Dipole moment mu (Debye): 2.8095
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 848.5249
Zero-point vibrational energy (Hartree): 0.128381
Internal energy at 0 K (Hartree): -396.861715
Internal energy at 298.15 K (Hartree): -396.855506
Enthalpy at 298.15 K (Hartree): -396.854561
Free energy at 298.15 K (Hartree): -396.89204
Heat capacity at 298.15 K (cal/mol K): 25.381
Atomization energy at 0 K (kcal/mol): -1586.084845801
Atomization energy at 298.15 K (kcal/mol): -1596.409251378
Atomization enthalpy at 298.15 K (kcal/mol): -1605.298543872
Atomization free energy at 298.15 K (kcal/mol): -1475.247303622