Molecule SMILES: Cn1c(c(c(n1)N)N)N
Rotational constants A, B, C (GHz): 2.3803, 1.61163, 0.97575
Dipole moment mu (Debye): 2.3483
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1192.072
Zero-point vibrational energy (Hartree): 0.149302
Internal energy at 0 K (Hartree): -431.45415
Internal energy at 298.15 K (Hartree): -431.444329
Enthalpy at 298.15 K (Hartree): -431.443385
Free energy at 298.15 K (Hartree): -431.488543
Heat capacity at 298.15 K (cal/mol K): 35.633
Atomization energy at 0 K (kcal/mol): -1659.9495577
Atomization energy at 298.15 K (kcal/mol): -1669.783251239
Atomization enthalpy at 298.15 K (kcal/mol): -1679.859163252
Atomization free energy at 298.15 K (kcal/mol): -1537.677546523