Molecule SMILES: CC(O)C(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.24264, 1.35902, 0.93112
Dipole moment mu (Debye): 3.0774
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.099
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1227.2797
Zero-point vibrational energy (Hartree): 0.120852
Internal energy at 0 K (Hartree): -475.034179
Internal energy at 298.15 K (Hartree): -475.024312
Enthalpy at 298.15 K (Hartree): -475.023368
Free energy at 298.15 K (Hartree): -475.069319
Heat capacity at 298.15 K (cal/mol K): 34.789
Atomization energy at 0 K (kcal/mol): -1581.8309622901
Atomization energy at 298.15 K (kcal/mol): -1589.859312436
Atomization enthalpy at 298.15 K (kcal/mol): -1598.749232439
Atomization free energy at 298.15 K (kcal/mol): -1473.863018768