Molecule SMILES: CC12CN1C(C#N)C2=O
Rotational constants A, B, C (GHz): 3.10546, 1.38608, 1.07937
Dipole moment mu (Debye): 4.0874
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1092.4221
Zero-point vibrational energy (Hartree): 0.111504
Internal energy at 0 K (Hartree): -416.793214
Internal energy at 298.15 K (Hartree): -416.784948
Enthalpy at 298.15 K (Hartree): -416.784003
Free energy at 298.15 K (Hartree): -416.826276
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1555.370790287
Atomization energy at 298.15 K (kcal/mol): -1563.515857107
Atomization enthalpy at 298.15 K (kcal/mol): -1571.812153596
Atomization free energy at 298.15 K (kcal/mol): -1452.988304374