Molecule SMILES: CC(OC(=N)C#N)C#N
Rotational constants A, B, C (GHz): 3.21864, 0.93548, 0.80619
Dipole moment mu (Debye): 4.0089
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.317
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1370.3953
Zero-point vibrational energy (Hartree): 0.099484
Internal energy at 0 K (Hartree): -432.884408
Internal energy at 298.15 K (Hartree): -432.875332
Enthalpy at 298.15 K (Hartree): -432.874388
Free energy at 298.15 K (Hartree): -432.919129
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1463.9916746891
Atomization energy at 298.15 K (kcal/mol): -1470.7392789661
Atomization enthalpy at 298.15 K (kcal/mol): -1478.443206959
Atomization free energy at 298.15 K (kcal/mol): -1369.0276001741