Molecule SMILES: c1c(nc(o1)C#N)CO
Rotational constants A, B, C (GHz): 6.71596, 0.87508, 0.77796
Dipole moment mu (Debye): 5.3093
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1347.0991
Zero-point vibrational energy (Hartree): 0.08955
Internal energy at 0 K (Hartree): -452.773863
Internal energy at 298.15 K (Hartree): -452.765875
Enthalpy at 298.15 K (Hartree): -452.764931
Free energy at 298.15 K (Hartree): -452.80721
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -1406.8946307791
Atomization energy at 298.15 K (kcal/mol): -1413.436412104
Atomization enthalpy at 298.15 K (kcal/mol): -1420.5473440921
Atomization free energy at 298.15 K (kcal/mol): -1317.805923031