Molecule SMILES: C(CC(=O)C#N)C=O
Rotational constants A, B, C (GHz): 6.09214, 0.8455, 0.76085
Dipole moment mu (Debye): 1.5328
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1355.1387
Zero-point vibrational energy (Hartree): 0.09234
Internal energy at 0 K (Hartree): -398.625413
Internal energy at 298.15 K (Hartree): -398.616877
Enthalpy at 298.15 K (Hartree): -398.615932
Free energy at 298.15 K (Hartree): -398.660159
Heat capacity at 298.15 K (cal/mol K): 27.752
Atomization energy at 0 K (kcal/mol): -1366.193142021
Atomization energy at 298.15 K (kcal/mol): -1372.3910484141
Atomization enthalpy at 298.15 K (kcal/mol): -1379.501980402
Atomization free energy at 298.15 K (kcal/mol): -1280.7320638021