Molecule SMILES: CCc1c(nccn1)N
Rotational constants A, B, C (GHz): 2.69777, 1.49702, 1.0417
Dipole moment mu (Debye): 1.9972
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1162.4769
Zero-point vibrational energy (Hartree): 0.1499
Internal energy at 0 K (Hartree): -398.194565
Internal energy at 298.15 K (Hartree): -398.186248
Enthalpy at 298.15 K (Hartree): -398.185304
Free energy at 298.15 K (Hartree): -398.227473
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1794.608596537
Atomization energy at 298.15 K (kcal/mol): -1805.38731863
Atomization enthalpy at 298.15 K (kcal/mol): -1815.463230643
Atomization free energy at 298.15 K (kcal/mol): -1672.020948333