Molecule SMILES: CCn1c(nc(n1)N)C
Rotational constants A, B, C (GHz): 2.49436, 1.3702, 0.94633
Dipole moment mu (Debye): 2.3213
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1276.4786
Zero-point vibrational energy (Hartree): 0.160503
Internal energy at 0 K (Hartree): -415.435167
Internal energy at 298.15 K (Hartree): -415.425715
Enthalpy at 298.15 K (Hartree): -415.424771
Free energy at 298.15 K (Hartree): -415.469991
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1796.641725697
Atomization energy at 298.15 K (kcal/mol): -1807.59615031
Atomization enthalpy at 298.15 K (kcal/mol): -1818.265058328
Atomization free energy at 298.15 K (kcal/mol): -1668.262796932