Molecule SMILES: C1C2NC3=CC=NN3C12
Rotational constants A, B, C (GHz): 4.003, 1.6867, 1.30794
Dipole moment mu (Debye): 3.4522
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 938.3778
Zero-point vibrational energy (Hartree): 0.128751
Internal energy at 0 K (Hartree): -396.923036
Internal energy at 298.15 K (Hartree): -396.916739
Enthalpy at 298.15 K (Hartree): -396.915794
Free energy at 298.15 K (Hartree): -396.953579
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1624.5643251901
Atomization energy at 298.15 K (kcal/mol): -1634.8335099751
Atomization enthalpy at 298.15 K (kcal/mol): -1643.722802469
Atomization free energy at 298.15 K (kcal/mol): -1513.863579973