Molecule SMILES: c1c(cnc(n1)N)N
Rotational constants A, B, C (GHz): 5.89934, 1.57942, 1.24874
Dipole moment mu (Debye): 2.4226
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 915.2445
Zero-point vibrational energy (Hartree): 0.110392
Internal energy at 0 K (Hartree): -374.963639
Internal energy at 298.15 K (Hartree): -374.956673
Enthalpy at 298.15 K (Hartree): -374.955729
Free energy at 298.15 K (Hartree): -374.994417
Heat capacity at 298.15 K (cal/mol K): 26.866
Atomization energy at 0 K (kcal/mol): -1405.286952721
Atomization energy at 298.15 K (kcal/mol): -1413.357973479
Atomization enthalpy at 298.15 K (kcal/mol): -1421.062528981
Atomization free energy at 298.15 K (kcal/mol): -1310.238164491