Molecule SMILES: Cc1c(nc(cn1)N)C
Rotational constants A, B, C (GHz): 3.01826, 1.40695, 0.97185
Dipole moment mu (Debye): 1.4965
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1208.8937
Zero-point vibrational energy (Hartree): 0.148278
Internal energy at 0 K (Hartree): -398.202927
Internal energy at 298.15 K (Hartree): -398.194145
Enthalpy at 298.15 K (Hartree): -398.1932
Free energy at 298.15 K (Hartree): -398.236063
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1799.855826795
Atomization energy at 298.15 K (kcal/mol): -1810.342757203
Atomization enthalpy at 298.15 K (kcal/mol): -1820.418041707
Atomization free energy at 298.15 K (kcal/mol): -1677.411250643