Molecule SMILES: CC1OC(N)=NC11CC1
Rotational constants A, B, C (GHz): 2.6369, 1.50014, 1.08393
Dipole moment mu (Debye): 1.6096
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1153.0134
Zero-point vibrational energy (Hartree): 0.159984
Internal energy at 0 K (Hartree): -419.226856
Internal energy at 298.15 K (Hartree): -419.218271
Enthalpy at 298.15 K (Hartree): -419.217327
Free energy at 298.15 K (Hartree): -419.260332
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -1826.799808237
Atomization energy at 298.15 K (kcal/mol): -1838.2989106621
Atomization enthalpy at 298.15 K (kcal/mol): -1848.96781868
Atomization free energy at 298.15 K (kcal/mol): -1697.935187506