Molecule SMILES: Cn1c(nc(n1)N)N
Rotational constants A, B, C (GHz): 3.89545, 1.8509, 1.26916
Dipole moment mu (Debye): 3.0786
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 922.6811
Zero-point vibrational energy (Hartree): 0.12146
Internal energy at 0 K (Hartree): -392.193782
Internal energy at 298.15 K (Hartree): -392.185863
Enthalpy at 298.15 K (Hartree): -392.184919
Free energy at 298.15 K (Hartree): -392.225764
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1400.75696525
Atomization energy at 298.15 K (kcal/mol): -1409.117895166
Atomization enthalpy at 298.15 K (kcal/mol): -1417.415446673
Atomization free energy at 298.15 K (kcal/mol): -1299.470110051