Molecule SMILES: NC(=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.66406, 1.51574, 1.29441
Dipole moment mu (Debye): 3.5977
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 964.2004
Zero-point vibrational energy (Hartree): 0.130853
Internal energy at 0 K (Hartree): -417.061193
Internal energy at 298.15 K (Hartree): -417.05296
Enthalpy at 298.15 K (Hartree): -417.052015
Free energy at 298.15 K (Hartree): -417.094305
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1490.359602869
Atomization energy at 298.15 K (kcal/mol): -1499.412675212
Atomization enthalpy at 298.15 K (kcal/mol): -1508.302595215
Atomization free energy at 298.15 K (kcal/mol): -1383.508625367