Molecule SMILES: C1C(=O)C(O1)(C#N)C#N
Rotational constants A, B, C (GHz): 1.89367, 1.68857, 1.33566
Dipole moment mu (Debye): 4.3991
Isotropic polarizability alpha (Bohr^3): 62.12
HOMO energy (Hartree): -0.3125
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 989.217
Zero-point vibrational energy (Hartree): 0.063643
Internal energy at 0 K (Hartree): -451.533478
Internal energy at 298.15 K (Hartree): -451.525463
Enthalpy at 298.15 K (Hartree): -451.524519
Free energy at 298.15 K (Hartree): -451.566695
Heat capacity at 298.15 K (cal/mol K): 27.446
Atomization energy at 0 K (kcal/mol): -1256.3934997281
Atomization energy at 298.15 K (kcal/mol): -1261.141232822
Atomization enthalpy at 298.15 K (kcal/mol): -1267.0661728
Atomization free energy at 298.15 K (kcal/mol): -1180.594177582