Molecule SMILES: CCn1c(nc(n1)C)N
Rotational constants A, B, C (GHz): 2.62489, 1.32395, 0.94409
Dipole moment mu (Debye): 3.2162
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1288.6886
Zero-point vibrational energy (Hartree): 0.160414
Internal energy at 0 K (Hartree): -415.434318
Internal energy at 298.15 K (Hartree): -415.424836
Enthalpy at 298.15 K (Hartree): -415.423892
Free energy at 298.15 K (Hartree): -415.469032
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1796.108970556
Atomization energy at 298.15 K (kcal/mol): -1807.0445698991
Atomization enthalpy at 298.15 K (kcal/mol): -1817.713477917
Atomization free energy at 298.15 K (kcal/mol): -1667.661015801