Molecule SMILES: CC(CC(C)=O)C#N
Rotational constants A, B, C (GHz): 4.12541, 1.09487, 0.96754
Dipole moment mu (Debye): 3.8492
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1215.6047
Zero-point vibrational energy (Hartree): 0.139519
Internal energy at 0 K (Hartree): -363.908873
Internal energy at 298.15 K (Hartree): -363.899529
Enthalpy at 298.15 K (Hartree): -363.898584
Free energy at 298.15 K (Hartree): -363.943633
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1680.0574560961
Atomization energy at 298.15 K (kcal/mol): -1689.303173702
Atomization enthalpy at 298.15 K (kcal/mol): -1698.78608971
Atomization free energy at 298.15 K (kcal/mol): -1568.119263131