Molecule SMILES: Cc1cn(cc1N)C
Rotational constants A, B, C (GHz): 3.66709, 1.67141, 1.16735
Dipole moment mu (Debye): 1.6977
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1042.3979
Zero-point vibrational energy (Hartree): 0.154178
Internal energy at 0 K (Hartree): -344.018059
Internal energy at 298.15 K (Hartree): -344.009165
Enthalpy at 298.15 K (Hartree): -344.008221
Free energy at 298.15 K (Hartree): -344.051364
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1736.301715275
Atomization energy at 298.15 K (kcal/mol): -1746.718364675
Atomization enthalpy at 298.15 K (kcal/mol): -1756.794904197
Atomization free energy at 298.15 K (kcal/mol): -1616.712932582