Molecule SMILES: Cc1c(nc(o1)CN)N
Rotational constants A, B, C (GHz): 3.06208, 1.12332, 0.8794
Dipole moment mu (Debye): 2.6083
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1341.7303
Zero-point vibrational energy (Hartree): 0.148503
Internal energy at 0 K (Hartree): -435.300897
Internal energy at 298.15 K (Hartree): -435.291269
Enthalpy at 298.15 K (Hartree): -435.290324
Free energy at 298.15 K (Hartree): -435.336262
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1724.657030762
Atomization energy at 298.15 K (kcal/mol): -1734.612461047
Atomization enthalpy at 298.15 K (kcal/mol): -1744.687745551
Atomization free energy at 298.15 K (kcal/mol): -1603.355148499