Molecule SMILES: C(C(CO)NC(=O)N)O
Rotational constants A, B, C (GHz): 2.47843, 1.04667, 0.92682
Dipole moment mu (Debye): 1.311
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1342.9311
Zero-point vibrational energy (Hartree): 0.1593
Internal energy at 0 K (Hartree): -493.513759
Internal energy at 298.15 K (Hartree): -493.503628
Enthalpy at 298.15 K (Hartree): -493.502684
Free energy at 298.15 K (Hartree): -493.549191
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -1733.482317338
Atomization energy at 298.15 K (kcal/mol): -1744.010035831
Atomization enthalpy at 298.15 K (kcal/mol): -1754.678943849
Atomization free energy at 298.15 K (kcal/mol): -1605.333056867