Molecule SMILES: Cc1cnc(cn1)C
Rotational constants A, B, C (GHz): 5.71748, 1.52122, 1.21964
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 991.716
Zero-point vibrational energy (Hartree): 0.131192
Internal energy at 0 K (Hartree): -342.850556
Internal energy at 298.15 K (Hartree): -342.842816
Enthalpy at 298.15 K (Hartree): -342.841872
Free energy at 298.15 K (Hartree): -342.883431
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1631.534695162
Atomization energy at 298.15 K (kcal/mol): -1640.8983844601
Atomization enthalpy at 298.15 K (kcal/mol): -1649.788931972
Atomization free energy at 298.15 K (kcal/mol): -1525.047045371