Molecule SMILES: CC(=O)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.2285, 1.94397, 1.34424
Dipole moment mu (Debye): 1.9575
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 920.4764
Zero-point vibrational energy (Hartree): 0.081285
Internal energy at 0 K (Hartree): -377.552762
Internal energy at 298.15 K (Hartree): -377.544317
Enthalpy at 298.15 K (Hartree): -377.543373
Free energy at 298.15 K (Hartree): -377.587058
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1308.675667081
Atomization energy at 298.15 K (kcal/mol): -1314.042124049
Atomization enthalpy at 298.15 K (kcal/mol): -1320.560687541
Atomization free energy at 298.15 K (kcal/mol): -1229.565607451