Molecule SMILES: C1C2N=C3NC=NC3C12
Rotational constants A, B, C (GHz): 3.69526, 1.72923, 1.37521
Dipole moment mu (Debye): 1.0729
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 915.8435
Zero-point vibrational energy (Hartree): 0.128583
Internal energy at 0 K (Hartree): -396.926344
Internal energy at 298.15 K (Hartree): -396.920135
Enthalpy at 298.15 K (Hartree): -396.919191
Free energy at 298.15 K (Hartree): -396.956727
Heat capacity at 298.15 K (cal/mol K): 25.67
Atomization energy at 0 K (kcal/mol): -1626.640124962
Atomization energy at 298.15 K (kcal/mol): -1636.964530539
Atomization enthalpy at 298.15 K (kcal/mol): -1645.854450542
Atomization free energy at 298.15 K (kcal/mol): -1515.838978305