Molecule SMILES: OC1CCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.97882, 1.52749, 1.31049
Dipole moment mu (Debye): 4.7081
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2995
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1056.6254
Zero-point vibrational energy (Hartree): 0.112403
Internal energy at 0 K (Hartree): -416.81529
Internal energy at 298.15 K (Hartree): -416.806798
Enthalpy at 298.15 K (Hartree): -416.805854
Free energy at 298.15 K (Hartree): -416.848488
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1569.2236789711
Atomization energy at 298.15 K (kcal/mol): -1577.2269287571
Atomization enthalpy at 298.15 K (kcal/mol): -1585.523852755
Atomization free energy at 298.15 K (kcal/mol): -1466.9265342821