Molecule SMILES: CNc1c(cccn1)N
Rotational constants A, B, C (GHz): 2.55132, 1.59446, 0.99089
Dipole moment mu (Debye): 2.5313
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1179.2536
Zero-point vibrational energy (Hartree): 0.150957
Internal energy at 0 K (Hartree): -398.191586
Internal energy at 298.15 K (Hartree): -398.18332
Enthalpy at 298.15 K (Hartree): -398.182376
Free energy at 298.15 K (Hartree): -398.224164
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1792.739247226
Atomization energy at 298.15 K (kcal/mol): -1803.549972278
Atomization enthalpy at 298.15 K (kcal/mol): -1813.625884291
Atomization free energy at 298.15 K (kcal/mol): -1669.944521052