Molecule SMILES: Cc1c(cncn1)N
Rotational constants A, B, C (GHz): 3.31956, 2.32063, 1.37928
Dipole moment mu (Debye): 3.8234
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 858.7219
Zero-point vibrational energy (Hartree): 0.12117
Internal energy at 0 K (Hartree): -358.904524
Internal energy at 298.15 K (Hartree): -358.897435
Enthalpy at 298.15 K (Hartree): -358.896491
Free energy at 298.15 K (Hartree): -358.935483
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1516.79592953
Atomization energy at 298.15 K (kcal/mol): -1525.678946934
Atomization enthalpy at 298.15 K (kcal/mol): -1533.976498441
Atomization free energy at 298.15 K (kcal/mol): -1415.483346462