Molecule SMILES: NC(CC(O)CO)C#N
Rotational constants A, B, C (GHz): 3.98492, 0.73456, 0.64413
Dipole moment mu (Debye): 2.3012
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1667.8076
Zero-point vibrational energy (Hartree): 0.159191
Internal energy at 0 K (Hartree): -456.346056
Internal energy at 298.15 K (Hartree): -456.336084
Enthalpy at 298.15 K (Hartree): -456.33514
Free energy at 298.15 K (Hartree): -456.381359
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -1764.923028274
Atomization energy at 298.15 K (kcal/mol): -1775.551148207
Atomization enthalpy at 298.15 K (kcal/mol): -1786.2200562251
Atomization free energy at 298.15 K (kcal/mol): -1636.948842814