Molecule SMILES: NC(C#N)C(O)CO
Rotational constants A, B, C (GHz): 3.9007, 1.1882, 1.08558
Dipole moment mu (Debye): 6.9425
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1100.2059
Zero-point vibrational energy (Hartree): 0.129722
Internal energy at 0 K (Hartree): -417.048409
Internal energy at 298.15 K (Hartree): -417.03929
Enthalpy at 298.15 K (Hartree): -417.038346
Free energy at 298.15 K (Hartree): -417.082145
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1482.337527813
Atomization energy at 298.15 K (kcal/mol): -1490.834627182
Atomization enthalpy at 298.15 K (kcal/mol): -1499.725174694
Atomization free energy at 298.15 K (kcal/mol): -1375.878115927