Molecule SMILES: CC(C=O)C(O)CC#N
Rotational constants A, B, C (GHz): 3.48683, 0.77933, 0.7506
Dipole moment mu (Debye): 4.0371
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1531.4611
Zero-point vibrational energy (Hartree): 0.144232
Internal energy at 0 K (Hartree): -439.103983
Internal energy at 298.15 K (Hartree): -439.093517
Enthalpy at 298.15 K (Hartree): -439.092573
Free energy at 298.15 K (Hartree): -439.140885
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1761.9668333751
Atomization energy at 298.15 K (kcal/mol): -1771.397038627
Atomization enthalpy at 298.15 K (kcal/mol): -1781.47295064
Atomization free energy at 298.15 K (kcal/mol): -1641.989622611