Molecule SMILES: CC(C=O)(C#N)C#N
Rotational constants A, B, C (GHz): 2.17139, 2.08264, 1.45395
Dipole moment mu (Debye): 2.1473
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.3067
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 883.3409
Zero-point vibrational energy (Hartree): 0.081287
Internal energy at 0 K (Hartree): -377.541983
Internal energy at 298.15 K (Hartree): -377.533639
Enthalpy at 298.15 K (Hartree): -377.532695
Free energy at 298.15 K (Hartree): -377.575102
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1301.9117475701
Atomization energy at 298.15 K (kcal/mol): -1307.341582947
Atomization enthalpy at 298.15 K (kcal/mol): -1313.860146439
Atomization free energy at 298.15 K (kcal/mol): -1222.063109847