Molecule SMILES: CC(CC#N)C=O
Rotational constants A, B, C (GHz): 5.30345, 1.57365, 1.28305
Dipole moment mu (Debye): 3.0734
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 884.2781
Zero-point vibrational energy (Hartree): 0.111624
Internal energy at 0 K (Hartree): -324.607903
Internal energy at 298.15 K (Hartree): -324.600119
Enthalpy at 298.15 K (Hartree): -324.599175
Free energy at 298.15 K (Hartree): -324.640346
Heat capacity at 298.15 K (cal/mol K): 26.382
Atomization energy at 0 K (kcal/mol): -1395.3867432281
Atomization energy at 298.15 K (kcal/mol): -1402.945089133
Atomization enthalpy at 298.15 K (kcal/mol): -1410.650272144
Atomization free energy at 298.15 K (kcal/mol): -1304.4926920871