Molecule SMILES: OC1CC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.54222, 1.39334, 1.0276
Dipole moment mu (Debye): 5.0298
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2991
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1123.4741
Zero-point vibrational energy (Hartree): 0.112796
Internal energy at 0 K (Hartree): -416.818449
Internal energy at 298.15 K (Hartree): -416.810058
Enthalpy at 298.15 K (Hartree): -416.809114
Free energy at 298.15 K (Hartree): -416.851866
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1571.205979902
Atomization energy at 298.15 K (kcal/mol): -1579.272608097
Atomization enthalpy at 298.15 K (kcal/mol): -1587.569532095
Atomization free energy at 298.15 K (kcal/mol): -1469.046259684