Molecule SMILES: CCC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.93353, 1.49251, 1.04333
Dipole moment mu (Debye): 2.2879
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1129.4507
Zero-point vibrational energy (Hartree): 0.139518
Internal energy at 0 K (Hartree): -363.905971
Internal energy at 298.15 K (Hartree): -363.896557
Enthalpy at 298.15 K (Hartree): -363.895613
Free energy at 298.15 K (Hartree): -363.941103
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1678.2364249781
Atomization energy at 298.15 K (kcal/mol): -1687.438216954
Atomization enthalpy at 298.15 K (kcal/mol): -1696.921760471
Atomization free energy at 298.15 K (kcal/mol): -1566.531665361