Molecule SMILES: C(=O)C(C#N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.68248, 1.52992, 1.38772
Dipole moment mu (Debye): 2.4154
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.3343
LUMO energy (Hartree): -0.1087
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1020.777
Zero-point vibrational energy (Hartree): 0.051213
Internal energy at 0 K (Hartree): -430.465393
Internal energy at 298.15 K (Hartree): -430.456646
Enthalpy at 298.15 K (Hartree): -430.455702
Free energy at 298.15 K (Hartree): -430.499584
Heat capacity at 298.15 K (cal/mol K): 28.683
Atomization energy at 0 K (kcal/mol): -1201.741230882
Atomization energy at 298.15 K (kcal/mol): -1205.141074644
Atomization enthalpy at 298.15 K (kcal/mol): -1210.473018617
Atomization free energy at 298.15 K (kcal/mol): -1133.1865001411