Molecule SMILES: OC(CC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.48275, 1.03628, 0.76429
Dipole moment mu (Debye): 2.1372
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.1136
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1373.7283
Zero-point vibrational energy (Hartree): 0.097094
Internal energy at 0 K (Hartree): -473.838879
Internal energy at 298.15 K (Hartree): -473.829364
Enthalpy at 298.15 K (Hartree): -473.828419
Free energy at 298.15 K (Hartree): -473.874922
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1459.6210745041
Atomization energy at 298.15 K (kcal/mol): -1466.09320233
Atomization enthalpy at 298.15 K (kcal/mol): -1473.7965028141
Atomization free energy at 298.15 K (kcal/mol): -1365.590733381