Molecule SMILES: c1c(nc2n1CC2)N
Rotational constants A, B, C (GHz): 6.39258, 1.63779, 1.33748
Dipole moment mu (Debye): 2.8831
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 890.9275
Zero-point vibrational energy (Hartree): 0.121846
Internal energy at 0 K (Hartree): -358.843125
Internal energy at 298.15 K (Hartree): -358.836377
Enthalpy at 298.15 K (Hartree): -358.835433
Free energy at 298.15 K (Hartree): -358.873894
Heat capacity at 298.15 K (cal/mol K): 25.724
Atomization energy at 0 K (kcal/mol): -1478.267504439
Atomization energy at 298.15 K (kcal/mol): -1487.3645024121
Atomization enthalpy at 298.15 K (kcal/mol): -1495.662053919
Atomization free energy at 298.15 K (kcal/mol): -1376.835694661