Molecule SMILES: CCn1c(c(nn1)C)N
Rotational constants A, B, C (GHz): 3.04316, 1.26482, 0.97212
Dipole moment mu (Debye): 5.0401
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1262.249
Zero-point vibrational energy (Hartree): 0.159331
Internal energy at 0 K (Hartree): -415.398747
Internal energy at 298.15 K (Hartree): -415.388938
Enthalpy at 298.15 K (Hartree): -415.387994
Free energy at 298.15 K (Hartree): -415.434257
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1773.787847917
Atomization energy at 298.15 K (kcal/mol): -1784.518251817
Atomization enthalpy at 298.15 K (kcal/mol): -1795.187159835
Atomization free energy at 298.15 K (kcal/mol): -1645.839390326