Molecule SMILES: CC(CC#N)OCC=O
Rotational constants A, B, C (GHz): 2.20498, 0.91485, 0.67351
Dipole moment mu (Debye): 5.1141
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1610.8824
Zero-point vibrational energy (Hartree): 0.143693
Internal energy at 0 K (Hartree): -439.099718
Internal energy at 298.15 K (Hartree): -439.089323
Enthalpy at 298.15 K (Hartree): -439.088379
Free energy at 298.15 K (Hartree): -439.137014
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1759.29050749
Atomization energy at 298.15 K (kcal/mol): -1768.765265881
Atomization enthalpy at 298.15 K (kcal/mol): -1778.841177894
Atomization free energy at 298.15 K (kcal/mol): -1639.5605352721