Molecule SMILES: CNc1cn(nn1)C
Rotational constants A, B, C (GHz): 5.47135, 1.36731, 1.11526
Dipole moment mu (Debye): 4.0323
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1059.0744
Zero-point vibrational energy (Hartree): 0.131657
Internal energy at 0 K (Hartree): -376.095628
Internal energy at 298.15 K (Hartree): -376.087578
Enthalpy at 298.15 K (Hartree): -376.086634
Free energy at 298.15 K (Hartree): -376.128364
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1487.768618208
Atomization energy at 298.15 K (kcal/mol): -1496.936524698
Atomization enthalpy at 298.15 K (kcal/mol): -1505.82707221
Atomization free energy at 298.15 K (kcal/mol): -1380.577530828