Molecule SMILES: CCC(=O)CC(O)C#N
Rotational constants A, B, C (GHz): 4.27637, 0.71756, 0.69221
Dipole moment mu (Debye): 4.2347
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1660.0844
Zero-point vibrational energy (Hartree): 0.14435
Internal energy at 0 K (Hartree): -439.115522
Internal energy at 298.15 K (Hartree): -439.105137
Enthalpy at 298.15 K (Hartree): -439.104193
Free energy at 298.15 K (Hartree): -439.152247
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1769.2076597261
Atomization energy at 298.15 K (kcal/mol): -1778.688693207
Atomization enthalpy at 298.15 K (kcal/mol): -1788.76460522
Atomization free energy at 298.15 K (kcal/mol): -1649.119379869