Molecule SMILES: C1c2c(n[nH]n2)NC=N1
Rotational constants A, B, C (GHz): 3.85711, 1.66721, 1.17359
Dipole moment mu (Debye): 2.1823
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 953.2855
Zero-point vibrational energy (Hartree): 0.105796
Internal energy at 0 K (Hartree): -429.062491
Internal energy at 298.15 K (Hartree): -429.05577
Enthalpy at 298.15 K (Hartree): -429.054826
Free energy at 298.15 K (Hartree): -429.093919
Heat capacity at 298.15 K (cal/mol K): 25.404
Atomization energy at 0 K (kcal/mol): -1414.865250097
Atomization energy at 298.15 K (kcal/mol): -1423.09001056
Atomization enthalpy at 298.15 K (kcal/mol): -1430.793938553
Atomization free energy at 298.15 K (kcal/mol): -1317.474598279