Molecule SMILES: CCN(C=N)C(=O)NC
Rotational constants A, B, C (GHz): 2.14239, 1.35112, 0.89383
Dipole moment mu (Debye): 2.9541
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1352.494
Zero-point vibrational energy (Hartree): 0.170797
Internal energy at 0 K (Hartree): -436.518306
Internal energy at 298.15 K (Hartree): -436.507998
Enthalpy at 298.15 K (Hartree): -436.507054
Free energy at 298.15 K (Hartree): -436.554462
Heat capacity at 298.15 K (cal/mol K): 36.076
Atomization energy at 0 K (kcal/mol): -1860.740515029
Atomization energy at 298.15 K (kcal/mol): -1872.046344682
Atomization enthalpy at 298.15 K (kcal/mol): -1883.308248705
Atomization free energy at 298.15 K (kcal/mol): -1726.564030613