Molecule SMILES: CC(O)C1=NNC(C)=N1
Rotational constants A, B, C (GHz): 3.98327, 1.04544, 0.86794
Dipole moment mu (Debye): 4.593
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1343.7403
Zero-point vibrational energy (Hartree): 0.147622
Internal energy at 0 K (Hartree): -435.306299
Internal energy at 298.15 K (Hartree): -435.296797
Enthalpy at 298.15 K (Hartree): -435.295853
Free energy at 298.15 K (Hartree): -435.341794
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -1728.04683438
Atomization energy at 298.15 K (kcal/mol): -1738.0813307991
Atomization enthalpy at 298.15 K (kcal/mol): -1748.157242812
Atomization free energy at 298.15 K (kcal/mol): -1606.826528287