Molecule SMILES: C(#N)C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.83908, 1.43999, 1.10975
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 51.78
HOMO energy (Hartree): -0.33
LUMO energy (Hartree): -0.175
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 920.3354
Zero-point vibrational energy (Hartree): 0.034807
Internal energy at 0 K (Hartree): -412.267004
Internal energy at 298.15 K (Hartree): -412.259551
Enthalpy at 298.15 K (Hartree): -412.258607
Free energy at 298.15 K (Hartree): -412.299757
Heat capacity at 298.15 K (cal/mol K): 23.797
Atomization energy at 0 K (kcal/mol): -993.369337324
Atomization energy at 298.15 K (kcal/mol): -995.803444735
Atomization enthalpy at 298.15 K (kcal/mol): -999.950024207
Atomization free energy at 298.15 K (kcal/mol): -939.776931179