Molecule SMILES: c1cnc2c(n1)CCO2
Rotational constants A, B, C (GHz): 3.75655, 1.66752, 1.17236
Dipole moment mu (Debye): 1.9531
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 985.0589
Zero-point vibrational energy (Hartree): 0.116597
Internal energy at 0 K (Hartree): -416.869667
Internal energy at 298.15 K (Hartree): -416.863164
Enthalpy at 298.15 K (Hartree): -416.86222
Free energy at 298.15 K (Hartree): -416.901332
Heat capacity at 298.15 K (cal/mol K): 24.751
Atomization energy at 0 K (kcal/mol): -1603.345735864
Atomization energy at 298.15 K (kcal/mol): -1612.597101051
Atomization enthalpy at 298.15 K (kcal/mol): -1620.894025049
Atomization free energy at 298.15 K (kcal/mol): -1500.0866198781