Molecule SMILES: CC1(OC1(C)C#N)C#N
Rotational constants A, B, C (GHz): 2.09062, 1.71563, 1.08529
Dipole moment mu (Debye): 6.2056
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.3179
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1102.9201
Zero-point vibrational energy (Hartree): 0.109409
Internal energy at 0 K (Hartree): -416.811966
Internal energy at 298.15 K (Hartree): -416.802583
Enthalpy at 298.15 K (Hartree): -416.801638
Free energy at 298.15 K (Hartree): -416.846041
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1567.1378390551
Atomization energy at 298.15 K (kcal/mol): -1574.5819783221
Atomization enthalpy at 298.15 K (kcal/mol): -1582.878274811
Atomization free energy at 298.15 K (kcal/mol): -1465.3910197591