Molecule SMILES: NC1CC(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.87716, 1.26151, 1.03886
Dipole moment mu (Debye): 3.2786
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1153.2874
Zero-point vibrational energy (Hartree): 0.125959
Internal energy at 0 K (Hartree): -434.088254
Internal energy at 298.15 K (Hartree): -434.079906
Enthalpy at 298.15 K (Hartree): -434.078962
Free energy at 298.15 K (Hartree): -434.121663
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1591.564254389
Atomization energy at 298.15 K (kcal/mol): -1600.545790706
Atomization enthalpy at 298.15 K (kcal/mol): -1609.435710709
Atomization free energy at 298.15 K (kcal/mol): -1482.405926294