Molecule SMILES: O=CC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 2.75733, 1.28032, 1.05886
Dipole moment mu (Debye): 2.6673
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1103.5082
Zero-point vibrational energy (Hartree): 0.087832
Internal energy at 0 K (Hartree): -415.623629
Internal energy at 298.15 K (Hartree): -415.615229
Enthalpy at 298.15 K (Hartree): -415.614285
Free energy at 298.15 K (Hartree): -415.657015
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1449.2972964361
Atomization energy at 298.15 K (kcal/mol): -1455.581171562
Atomization enthalpy at 298.15 K (kcal/mol): -1462.69210355
Atomization free energy at 298.15 K (kcal/mol): -1360.4890852111