Molecule SMILES: CCc1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 1.88974, 1.74847, 0.97721
Dipole moment mu (Debye): 2.9834
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1227.6389
Zero-point vibrational energy (Hartree): 0.160583
Internal energy at 0 K (Hartree): -415.411777
Internal energy at 298.15 K (Hartree): -415.401855
Enthalpy at 298.15 K (Hartree): -415.400911
Free energy at 298.15 K (Hartree): -415.446909
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -1781.964290187
Atomization energy at 298.15 K (kcal/mol): -1792.62378557
Atomization enthalpy at 298.15 K (kcal/mol): -1803.2926935881
Atomization free energy at 298.15 K (kcal/mol): -1653.7786341941