Molecule SMILES: c1(c(n[nH]n1)N)N
Rotational constants A, B, C (GHz): 3.82442, 3.54776, 1.85265
Dipole moment mu (Debye): 0.9445
Isotropic polarizability alpha (Bohr^3): 52.2
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 634.2118
Zero-point vibrational energy (Hartree): 0.093198
Internal energy at 0 K (Hartree): -352.874613
Internal energy at 298.15 K (Hartree): -352.867984
Enthalpy at 298.15 K (Hartree): -352.867039
Free energy at 298.15 K (Hartree): -352.904819
Heat capacity at 298.15 K (cal/mol K): 23.877
Atomization energy at 0 K (kcal/mol): -1104.666216091
Atomization energy at 298.15 K (kcal/mol): -1111.170346876
Atomization enthalpy at 298.15 K (kcal/mol): -1117.688910368
Atomization free energy at 298.15 K (kcal/mol): -1024.762985085