Molecule SMILES: NC(=O)C(O)CC1CN1
Rotational constants A, B, C (GHz): 2.81654, 1.09447, 0.8466
Dipole moment mu (Debye): 3.1843
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1349.8312
Zero-point vibrational energy (Hartree): 0.159761
Internal energy at 0 K (Hartree): -456.3492
Internal energy at 298.15 K (Hartree): -456.339985
Enthalpy at 298.15 K (Hartree): -456.339041
Free energy at 298.15 K (Hartree): -456.383569
Heat capacity at 298.15 K (cal/mol K): 34.53
Atomization energy at 0 K (kcal/mol): -1766.89591657
Atomization energy at 298.15 K (kcal/mol): -1777.999060816
Atomization enthalpy at 298.15 K (kcal/mol): -1788.667968834
Atomization free energy at 298.15 K (kcal/mol): -1638.335637704