Molecule SMILES: OC1CN2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.84241, 1.54471, 1.18937
Dipole moment mu (Debye): 4.0204
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1039.9417
Zero-point vibrational energy (Hartree): 0.136852
Internal energy at 0 K (Hartree): -417.960902
Internal energy at 298.15 K (Hartree): -417.952863
Enthalpy at 298.15 K (Hartree): -417.951919
Free energy at 298.15 K (Hartree): -417.993812
Heat capacity at 298.15 K (cal/mol K): 30.058
Atomization energy at 0 K (kcal/mol): -1660.253899565
Atomization energy at 298.15 K (kcal/mol): -1670.318516416
Atomization enthalpy at 298.15 K (kcal/mol): -1679.801432424
Atomization free energy at 298.15 K (kcal/mol): -1544.405070512