Molecule SMILES: Cc1nc(nc(n1)N)C
Rotational constants A, B, C (GHz): 1.97004, 1.92458, 0.98542
Dipole moment mu (Debye): 1.7327
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1186.5089
Zero-point vibrational energy (Hartree): 0.136253
Internal energy at 0 K (Hartree): -414.283546
Internal energy at 298.15 K (Hartree): -414.274228
Enthalpy at 298.15 K (Hartree): -414.273284
Free energy at 298.15 K (Hartree): -414.319162
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1701.840803522
Atomization energy at 298.15 K (kcal/mol): -1711.102208853
Atomization enthalpy at 298.15 K (kcal/mol): -1720.585124861
Atomization free energy at 298.15 K (kcal/mol): -1587.329823657