Molecule SMILES: C(CO)C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 3.3873, 0.77957, 0.66797
Dipole moment mu (Debye): 3.5372
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1636.0868
Zero-point vibrational energy (Hartree): 0.147591
Internal energy at 0 K (Hartree): -472.454235
Internal energy at 298.15 K (Hartree): -472.444169
Enthalpy at 298.15 K (Hartree): -472.443225
Free energy at 298.15 K (Hartree): -472.490542
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -1684.202153041
Atomization energy at 298.15 K (kcal/mol): -1693.882106875
Atomization enthalpy at 298.15 K (kcal/mol): -1703.958018888
Atomization free energy at 298.15 K (kcal/mol): -1563.235360584