Molecule SMILES: Cc1cnc(cn1)N
Rotational constants A, B, C (GHz): 5.7987, 1.55213, 1.23485
Dipole moment mu (Debye): 1.5735
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): 952.6011
Zero-point vibrational energy (Hartree): 0.120788
Internal energy at 0 K (Hartree): -358.906952
Internal energy at 298.15 K (Hartree): -358.899695
Enthalpy at 298.15 K (Hartree): -358.898751
Free energy at 298.15 K (Hartree): -358.938449
Heat capacity at 298.15 K (cal/mol K): 27.2
Atomization energy at 0 K (kcal/mol): -1518.319521382
Atomization energy at 298.15 K (kcal/mol): -1527.097117274
Atomization enthalpy at 298.15 K (kcal/mol): -1535.394668781
Atomization free energy at 298.15 K (kcal/mol): -1417.344538156