Molecule SMILES: CC1(COC=NC1)C#N
Rotational constants A, B, C (GHz): 2.35388, 1.53669, 1.40835
Dipole moment mu (Debye): 4.3915
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1023.024
Zero-point vibrational energy (Hartree): 0.137151
Internal energy at 0 K (Hartree): -418.035191
Internal energy at 298.15 K (Hartree): -418.026918
Enthalpy at 298.15 K (Hartree): -418.025974
Free energy at 298.15 K (Hartree): -418.067917
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1706.870915666
Atomization energy at 298.15 K (kcal/mol): -1716.788695411
Atomization enthalpy at 298.15 K (kcal/mol): -1726.271611419
Atomization free energy at 298.15 K (kcal/mol): -1590.906624957