Molecule SMILES: CC(=O)C(O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.82789, 1.5099, 1.42445
Dipole moment mu (Debye): 2.9064
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1038.7302
Zero-point vibrational energy (Hartree): 0.096176
Internal energy at 0 K (Hartree): -473.850026
Internal energy at 298.15 K (Hartree): -473.840528
Enthalpy at 298.15 K (Hartree): -473.839584
Free energy at 298.15 K (Hartree): -473.884708
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1466.6159173271
Atomization energy at 298.15 K (kcal/mol): -1473.098712806
Atomization enthalpy at 298.15 K (kcal/mol): -1480.8026407991
Atomization free energy at 298.15 K (kcal/mol): -1371.731536455