Molecule SMILES: Cc1c(cnc(n1)C)N
Rotational constants A, B, C (GHz): 3.0603, 1.39173, 0.96908
Dipole moment mu (Debye): 3.2668
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1215.5624
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -398.202353
Internal energy at 298.15 K (Hartree): -398.193361
Enthalpy at 298.15 K (Hartree): -398.192417
Free energy at 298.15 K (Hartree): -398.236716
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1799.495636629
Atomization energy at 298.15 K (kcal/mol): -1809.850790147
Atomization enthalpy at 298.15 K (kcal/mol): -1819.92670216
Atomization free energy at 298.15 K (kcal/mol): -1677.82101402