Molecule SMILES: C(=N)Nc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 5.68912, 1.01156, 0.85962
Dipole moment mu (Debye): 3.6858
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1270.4249
Zero-point vibrational energy (Hartree): 0.11657
Internal energy at 0 K (Hartree): -446.346314
Internal energy at 298.15 K (Hartree): -446.338435
Enthalpy at 298.15 K (Hartree): -446.337491
Free energy at 298.15 K (Hartree): -446.3787
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1444.019945746
Atomization energy at 298.15 K (kcal/mol): -1452.405976022
Atomization enthalpy at 298.15 K (kcal/mol): -1460.70290002
Atomization free energy at 298.15 K (kcal/mol): -1340.236859745