Molecule SMILES: Cc1ncc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.18652, 1.39941, 0.98132
Dipole moment mu (Debye): 3.2775
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1178.8712
Zero-point vibrational energy (Hartree): 0.138377
Internal energy at 0 K (Hartree): -414.262402
Internal energy at 298.15 K (Hartree): -414.253919
Enthalpy at 298.15 K (Hartree): -414.252974
Free energy at 298.15 K (Hartree): -414.295543
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1688.572753226
Atomization energy at 298.15 K (kcal/mol): -1698.358128572
Atomization enthalpy at 298.15 K (kcal/mol): -1707.840417071
Atomization free energy at 298.15 K (kcal/mol): -1572.508688586