Molecule SMILES: CNC(=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.05753, 1.03634, 0.89238
Dipole moment mu (Debye): 3.8182
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1362.7725
Zero-point vibrational energy (Hartree): 0.159243
Internal energy at 0 K (Hartree): -456.345558
Internal energy at 298.15 K (Hartree): -456.335833
Enthalpy at 298.15 K (Hartree): -456.334889
Free energy at 298.15 K (Hartree): -456.381251
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -1764.610528792
Atomization energy at 298.15 K (kcal/mol): -1775.393643448
Atomization enthalpy at 298.15 K (kcal/mol): -1786.062551466
Atomization free energy at 298.15 K (kcal/mol): -1636.881071842