Molecule SMILES: NC(CC#N)C(O)CO
Rotational constants A, B, C (GHz): 4.27422, 0.73015, 0.70763
Dipole moment mu (Debye): 6.6814
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1597.836
Zero-point vibrational energy (Hartree): 0.158194
Internal energy at 0 K (Hartree): -456.343609
Internal energy at 298.15 K (Hartree): -456.333194
Enthalpy at 298.15 K (Hartree): -456.33225
Free energy at 298.15 K (Hartree): -456.379406
Heat capacity at 298.15 K (cal/mol K): 37.182
Atomization energy at 0 K (kcal/mol): -1763.387513751
Atomization energy at 298.15 K (kcal/mol): -1773.737647197
Atomization enthalpy at 298.15 K (kcal/mol): -1784.406555215
Atomization free energy at 298.15 K (kcal/mol): -1635.723317737