Molecule SMILES: OC(CC#N)C(=O)C#N
Rotational constants A, B, C (GHz): 2.79003, 1.04425, 0.79307
Dipole moment mu (Debye): 2.5043
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.3154
LUMO energy (Hartree): -0.1242
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1316.5726
Zero-point vibrational energy (Hartree): 0.086829
Internal energy at 0 K (Hartree): -452.765906
Internal energy at 298.15 K (Hartree): -452.756779
Enthalpy at 298.15 K (Hartree): -452.755835
Free energy at 298.15 K (Hartree): -452.800944
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1401.901541666
Atomization energy at 298.15 K (kcal/mol): -1407.7285902401
Atomization enthalpy at 298.15 K (kcal/mol): -1414.8395222281
Atomization free energy at 298.15 K (kcal/mol): -1313.873951637