Molecule SMILES: NC(CCO)C(O)C#N
Rotational constants A, B, C (GHz): 3.38815, 0.82899, 0.78896
Dipole moment mu (Debye): 6.0637
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1489.2721
Zero-point vibrational energy (Hartree): 0.158921
Internal energy at 0 K (Hartree): -456.342604
Internal energy at 298.15 K (Hartree): -456.332578
Enthalpy at 298.15 K (Hartree): -456.331634
Free energy at 298.15 K (Hartree): -456.377979
Heat capacity at 298.15 K (cal/mol K): 36.314
Atomization energy at 0 K (kcal/mol): -1762.756867206
Atomization energy at 298.15 K (kcal/mol): -1773.351101653
Atomization enthalpy at 298.15 K (kcal/mol): -1784.020009671
Atomization free energy at 298.15 K (kcal/mol): -1634.827862394