Molecule SMILES: C(C#N)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.70522, 1.50781, 1.007
Dipole moment mu (Debye): 1.8805
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1064.8736
Zero-point vibrational energy (Hartree): 0.092358
Internal energy at 0 K (Hartree): -398.625526
Internal energy at 298.15 K (Hartree): -398.617102
Enthalpy at 298.15 K (Hartree): -398.616158
Free energy at 298.15 K (Hartree): -398.659803
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1366.264050538
Atomization energy at 298.15 K (kcal/mol): -1372.5322379391
Atomization enthalpy at 298.15 K (kcal/mol): -1379.643797436
Atomization free energy at 298.15 K (kcal/mol): -1280.5086705981