Molecule SMILES: Cc1c(c(no1)NC)N
Rotational constants A, B, C (GHz): 3.19416, 1.21716, 0.89665
Dipole moment mu (Debye): 3.6882
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1299.4794
Zero-point vibrational energy (Hartree): 0.147506
Internal energy at 0 K (Hartree): -435.259508
Internal energy at 298.15 K (Hartree): -435.249913
Enthalpy at 298.15 K (Hartree): -435.248969
Free energy at 298.15 K (Hartree): -435.293815
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -1698.685060761
Atomization energy at 298.15 K (kcal/mol): -1708.661198843
Atomization enthalpy at 298.15 K (kcal/mol): -1718.737110856
Atomization free energy at 298.15 K (kcal/mol): -1576.719273976