Molecule SMILES: CCc1c(nc(o1)N)C
Rotational constants A, B, C (GHz): 2.26589, 1.38523, 0.91204
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1315.9599
Zero-point vibrational energy (Hartree): 0.15933
Internal energy at 0 K (Hartree): -419.264849
Internal energy at 298.15 K (Hartree): -419.255368
Enthalpy at 298.15 K (Hartree): -419.254424
Free energy at 298.15 K (Hartree): -419.299248
Heat capacity at 298.15 K (cal/mol K): 34.706
Atomization energy at 0 K (kcal/mol): -1850.6407576741
Atomization energy at 298.15 K (kcal/mol): -1861.577612035
Atomization enthalpy at 298.15 K (kcal/mol): -1872.246520053
Atomization free energy at 298.15 K (kcal/mol): -1722.35532775