Molecule SMILES: NC(=O)CC(O)C1CN1
Rotational constants A, B, C (GHz): 4.34261, 0.84637, 0.76209
Dipole moment mu (Debye): 4.7101
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1487.8092
Zero-point vibrational energy (Hartree): 0.159631
Internal energy at 0 K (Hartree): -456.35366
Internal energy at 298.15 K (Hartree): -456.344235
Enthalpy at 298.15 K (Hartree): -456.343291
Free energy at 298.15 K (Hartree): -456.388658
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1769.69460671
Atomization energy at 298.15 K (kcal/mol): -1780.6659740661
Atomization enthalpy at 298.15 K (kcal/mol): -1791.334882084
Atomization free energy at 298.15 K (kcal/mol): -1641.5290310051