Molecule SMILES: CC(C)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.0943, 2.02038, 1.09042
Dipole moment mu (Debye): 3.2453
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1070.7486
Zero-point vibrational energy (Hartree): 0.139524
Internal energy at 0 K (Hartree): -363.891617
Internal energy at 298.15 K (Hartree): -363.882343
Enthalpy at 298.15 K (Hartree): -363.881399
Free energy at 298.15 K (Hartree): -363.926163
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1669.2291607921
Atomization energy at 298.15 K (kcal/mol): -1678.5188040281
Atomization enthalpy at 298.15 K (kcal/mol): -1688.002347545
Atomization free energy at 298.15 K (kcal/mol): -1557.156680901