Molecule SMILES: CC(C#N)C(O)C=O
Rotational constants A, B, C (GHz): 4.16292, 1.26172, 1.15594
Dipole moment mu (Debye): 3.974
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2955
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1031.4426
Zero-point vibrational energy (Hartree): 0.116495
Internal energy at 0 K (Hartree): -399.820386
Internal energy at 298.15 K (Hartree): -399.81173
Enthalpy at 298.15 K (Hartree): -399.810786
Free energy at 298.15 K (Hartree): -399.853874
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1488.197834364
Atomization energy at 298.15 K (kcal/mol): -1496.0975451651
Atomization enthalpy at 298.15 K (kcal/mol): -1504.395096672
Atomization free energy at 298.15 K (kcal/mol): -1388.576388051