Molecule SMILES: N=COC(CC#N)C#N
Rotational constants A, B, C (GHz): 1.74898, 1.33398, 0.78952
Dipole moment mu (Debye): 2.4728
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2985
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1351.9237
Zero-point vibrational energy (Hartree): 0.099333
Internal energy at 0 K (Hartree): -432.875286
Internal energy at 298.15 K (Hartree): -432.866027
Enthalpy at 298.15 K (Hartree): -432.865082
Free energy at 298.15 K (Hartree): -432.911131
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1458.2675375911
Atomization energy at 298.15 K (kcal/mol): -1464.900307721
Atomization enthalpy at 298.15 K (kcal/mol): -1472.603608205
Atomization free energy at 298.15 K (kcal/mol): -1364.0087831921