Molecule SMILES: c1c(cncc1N)N
Rotational constants A, B, C (GHz): 3.83642, 1.84553, 1.24897
Dipole moment mu (Debye): 3.803
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 924.4685
Zero-point vibrational energy (Hartree): 0.121973
Internal energy at 0 K (Hartree): -358.901236
Internal energy at 298.15 K (Hartree): -358.894179
Enthalpy at 298.15 K (Hartree): -358.893235
Free energy at 298.15 K (Hartree): -358.931929
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1514.732679938
Atomization energy at 298.15 K (kcal/mol): -1523.63577763
Atomization enthalpy at 298.15 K (kcal/mol): -1531.933329137
Atomization free energy at 298.15 K (kcal/mol): -1413.253179476