Molecule SMILES: CC1OC(N)=NC1C#N
Rotational constants A, B, C (GHz): 2.65801, 1.41269, 1.06269
Dipole moment mu (Debye): 5.3244
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1128.0336
Zero-point vibrational energy (Hartree): 0.125274
Internal energy at 0 K (Hartree): -434.108429
Internal energy at 298.15 K (Hartree): -434.099906
Enthalpy at 298.15 K (Hartree): -434.098962
Free energy at 298.15 K (Hartree): -434.141837
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1604.224248464
Atomization energy at 298.15 K (kcal/mol): -1613.095970706
Atomization enthalpy at 298.15 K (kcal/mol): -1621.985890709
Atomization free energy at 298.15 K (kcal/mol): -1495.0652928601