Molecule SMILES: Cc1cnc(cn1)N
Rotational constants A, B, C (GHz): 5.79864, 1.55209, 1.23482
Dipole moment mu (Debye): 1.5738
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 952.6196
Zero-point vibrational energy (Hartree): 0.120784
Internal energy at 0 K (Hartree): -358.906955
Internal energy at 298.15 K (Hartree): -358.899697
Enthalpy at 298.15 K (Hartree): -358.898753
Free energy at 298.15 K (Hartree): -358.938455
Heat capacity at 298.15 K (cal/mol K): 27.202
Atomization energy at 0 K (kcal/mol): -1518.321403909
Atomization energy at 298.15 K (kcal/mol): -1527.098372292
Atomization enthalpy at 298.15 K (kcal/mol): -1535.395923799
Atomization free energy at 298.15 K (kcal/mol): -1417.34830321