Molecule SMILES: Cc1nc2n(n1)CCO2
Rotational constants A, B, C (GHz): 4.88185, 1.29731, 1.04718
Dipole moment mu (Debye): 3.652
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1116.7381
Zero-point vibrational energy (Hartree): 0.127256
Internal energy at 0 K (Hartree): -434.095368
Internal energy at 298.15 K (Hartree): -434.087879
Enthalpy at 298.15 K (Hartree): -434.086935
Free energy at 298.15 K (Hartree): -434.127747
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1596.028353415
Atomization energy at 298.15 K (kcal/mol): -1605.548919963
Atomization enthalpy at 298.15 K (kcal/mol): -1614.438839966
Atomization free energy at 298.15 K (kcal/mol): -1486.22369105