Molecule SMILES: C1C2NC2C2=C1NC=N2
Rotational constants A, B, C (GHz): 3.96664, 1.5918, 1.23772
Dipole moment mu (Debye): 3.4643
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 972.3022
Zero-point vibrational energy (Hartree): 0.129243
Internal energy at 0 K (Hartree): -396.937138
Internal energy at 298.15 K (Hartree): -396.930828
Enthalpy at 298.15 K (Hartree): -396.929884
Free energy at 298.15 K (Hartree): -396.967661
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1633.413457108
Atomization energy at 298.15 K (kcal/mol): -1643.6744842761
Atomization enthalpy at 298.15 K (kcal/mol): -1652.564404279
Atomization free energy at 298.15 K (kcal/mol): -1522.7001617111