Molecule SMILES: CC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 4.25463, 2.00734, 1.50605
Dipole moment mu (Debye): 3.6223
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 808.909
Zero-point vibrational energy (Hartree): 0.111296
Internal energy at 0 K (Hartree): -324.606491
Internal energy at 298.15 K (Hartree): -324.598498
Enthalpy at 298.15 K (Hartree): -324.597553
Free energy at 298.15 K (Hartree): -324.638932
Heat capacity at 298.15 K (cal/mol K): 27.267
Atomization energy at 0 K (kcal/mol): -1394.50070052
Atomization energy at 298.15 K (kcal/mol): -1401.9278970441
Atomization enthalpy at 298.15 K (kcal/mol): -1409.632452546
Atomization free energy at 298.15 K (kcal/mol): -1303.6053943611