Molecule SMILES: CC(C)(CC=O)C#N
Rotational constants A, B, C (GHz): 3.70207, 1.25859, 1.23334
Dipole moment mu (Debye): 2.5281
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1046.5781
Zero-point vibrational energy (Hartree): 0.139354
Internal energy at 0 K (Hartree): -363.891342
Internal energy at 298.15 K (Hartree): -363.882065
Enthalpy at 298.15 K (Hartree): -363.881121
Free energy at 298.15 K (Hartree): -363.925854
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1669.0565958171
Atomization energy at 298.15 K (kcal/mol): -1678.3443565261
Atomization enthalpy at 298.15 K (kcal/mol): -1687.827900043
Atomization free energy at 298.15 K (kcal/mol): -1556.9627806201