Molecule SMILES: CC(CC#N)(C=O)C#N
Rotational constants A, B, C (GHz): 2.08769, 1.33164, 1.04502
Dipole moment mu (Debye): 3.9437
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2977
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1170.8573
Zero-point vibrational energy (Hartree): 0.109896
Internal energy at 0 K (Hartree): -416.841349
Internal energy at 298.15 K (Hartree): -416.831798
Enthalpy at 298.15 K (Hartree): -416.830853
Free energy at 298.15 K (Hartree): -416.876367
Heat capacity at 298.15 K (cal/mol K): 32.757
Atomization energy at 0 K (kcal/mol): -1585.575936002
Atomization energy at 298.15 K (kcal/mol): -1592.9146537571
Atomization enthalpy at 298.15 K (kcal/mol): -1601.210950246
Atomization free energy at 298.15 K (kcal/mol): -1484.4208576931