Molecule SMILES: CN1N=CC=C(N)C1=N
Rotational constants A, B, C (GHz): 2.48998, 1.83664, 1.06586
Dipole moment mu (Debye): 3.3303
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1089.8489
Zero-point vibrational energy (Hartree): 0.138504
Internal energy at 0 K (Hartree): -414.205697
Internal energy at 298.15 K (Hartree): -414.19759
Enthalpy at 298.15 K (Hartree): -414.196646
Free energy at 298.15 K (Hartree): -414.238021
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1652.989855381
Atomization energy at 298.15 K (kcal/mol): -1663.011174111
Atomization enthalpy at 298.15 K (kcal/mol): -1672.494090119
Atomization free energy at 298.15 K (kcal/mol): -1536.413115888