Molecule SMILES: c1nc(nnn1)N
Rotational constants A, B, C (GHz): 6.36321, 2.96891, 2.02439
Dipole moment mu (Debye): 4.4835
Isotropic polarizability alpha (Bohr^3): 50.91
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 571.0596
Zero-point vibrational energy (Hartree): 0.068489
Internal energy at 0 K (Hartree): -351.666551
Internal energy at 298.15 K (Hartree): -351.660865
Enthalpy at 298.15 K (Hartree): -351.659921
Free energy at 298.15 K (Hartree): -351.696008
Heat capacity at 298.15 K (cal/mol K): 19.998
Atomization energy at 0 K (kcal/mol): -974.448058447
Atomization energy at 298.15 K (kcal/mol): -979.766824731
Atomization enthalpy at 298.15 K (kcal/mol): -985.100023722
Atomization free energy at 298.15 K (kcal/mol): -907.445784972