Molecule SMILES: c1([nH]c(nn1)N)N
Rotational constants A, B, C (GHz): 7.61247, 2.14291, 1.68535
Dipole moment mu (Debye): 5.0898
Isotropic polarizability alpha (Bohr^3): 52.48
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 690.7618
Zero-point vibrational energy (Hartree): 0.093063
Internal energy at 0 K (Hartree): -352.890573
Internal energy at 298.15 K (Hartree): -352.884197
Enthalpy at 298.15 K (Hartree): -352.883253
Free energy at 298.15 K (Hartree): -352.920347
Heat capacity at 298.15 K (cal/mol K): 23.713
Atomization energy at 0 K (kcal/mol): -1114.681259731
Atomization energy at 298.15 K (kcal/mol): -1121.344150293
Atomization enthalpy at 298.15 K (kcal/mol): -1127.863341294
Atomization free energy at 298.15 K (kcal/mol): -1034.506944837