Molecule SMILES: NC(=O)C(CO)C1CN1
Rotational constants A, B, C (GHz): 2.14569, 1.32273, 0.89044
Dipole moment mu (Debye): 4.2831
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1302.8582
Zero-point vibrational energy (Hartree): 0.159273
Internal energy at 0 K (Hartree): -456.341191
Internal energy at 298.15 K (Hartree): -456.331522
Enthalpy at 298.15 K (Hartree): -456.330577
Free energy at 298.15 K (Hartree): -456.376469
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -1761.870196989
Atomization energy at 298.15 K (kcal/mol): -1772.688452149
Atomization enthalpy at 298.15 K (kcal/mol): -1783.356732658
Atomization free energy at 298.15 K (kcal/mol): -1633.880323804