Molecule SMILES: OC(CC#N)C(O)C#N
Rotational constants A, B, C (GHz): 3.87335, 0.86673, 0.80509
Dipole moment mu (Debye): 2.5714
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.3164
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1372.8721
Zero-point vibrational energy (Hartree): 0.110959
Internal energy at 0 K (Hartree): -453.960205
Internal energy at 298.15 K (Hartree): -453.950755
Enthalpy at 298.15 K (Hartree): -453.949811
Free energy at 298.15 K (Hartree): -453.995046
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1523.483292943
Atomization energy at 298.15 K (kcal/mol): -1530.8847615981
Atomization enthalpy at 298.15 K (kcal/mol): -1539.1816855961
Atomization free energy at 298.15 K (kcal/mol): -1421.961121869