Molecule SMILES: C1c2c(n[nH]n2)N=CN1
Rotational constants A, B, C (GHz): 3.79739, 1.70041, 1.18313
Dipole moment mu (Debye): 3.8179
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 948.657
Zero-point vibrational energy (Hartree): 0.106523
Internal energy at 0 K (Hartree): -429.064363
Internal energy at 298.15 K (Hartree): -429.057848
Enthalpy at 298.15 K (Hartree): -429.056904
Free energy at 298.15 K (Hartree): -429.095512
Heat capacity at 298.15 K (cal/mol K): 24.768
Atomization energy at 0 K (kcal/mol): -1416.039946945
Atomization energy at 298.15 K (kcal/mol): -1424.393974262
Atomization enthalpy at 298.15 K (kcal/mol): -1432.097902255
Atomization free energy at 298.15 K (kcal/mol): -1318.474220116