Molecule SMILES: CC(=NC)NC(=O)NC
Rotational constants A, B, C (GHz): 4.77158, 0.75726, 0.66267
Dipole moment mu (Debye): 2.0525
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1723.2488
Zero-point vibrational energy (Hartree): 0.16872
Internal energy at 0 K (Hartree): -436.514298
Internal energy at 298.15 K (Hartree): -436.50287
Enthalpy at 298.15 K (Hartree): -436.501926
Free energy at 298.15 K (Hartree): -436.552838
Heat capacity at 298.15 K (cal/mol K): 38.172
Atomization energy at 0 K (kcal/mol): -1858.225458957
Atomization energy at 298.15 K (kcal/mol): -1868.82847853
Atomization enthalpy at 298.15 K (kcal/mol): -1880.090382553
Atomization free energy at 298.15 K (kcal/mol): -1725.544955997