Molecule SMILES: CC(=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.753, 2.13741, 1.34336
Dipole moment mu (Debye): 2.8215
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 888.6375
Zero-point vibrational energy (Hartree): 0.106091
Internal energy at 0 K (Hartree): -378.727723
Internal energy at 298.15 K (Hartree): -378.719775
Enthalpy at 298.15 K (Hartree): -378.718831
Free energy at 298.15 K (Hartree): -378.760274
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1418.1226493161
Atomization energy at 298.15 K (kcal/mol): -1425.578083745
Atomization enthalpy at 298.15 K (kcal/mol): -1433.282639247
Atomization free energy at 298.15 K (kcal/mol): -1324.546624709