Molecule SMILES: C1C2CNC3=C2N1N=C3
Rotational constants A, B, C (GHz): 3.12022, 2.21315, 1.48428
Dipole moment mu (Debye): 3.64
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 854.7255
Zero-point vibrational energy (Hartree): 0.12809
Internal energy at 0 K (Hartree): -396.839408
Internal energy at 298.15 K (Hartree): -396.833094
Enthalpy at 298.15 K (Hartree): -396.83215
Free energy at 298.15 K (Hartree): -396.870077
Heat capacity at 298.15 K (cal/mol K): 25.45
Atomization energy at 0 K (kcal/mol): -1572.087002538
Atomization energy at 298.15 K (kcal/mol): -1582.3455196701
Atomization enthalpy at 298.15 K (kcal/mol): -1591.235439673
Atomization free energy at 298.15 K (kcal/mol): -1461.465323455