Molecule SMILES: OC1C2CCC(C#N)C12
Rotational constants A, B, C (GHz): 2.65222, 1.52327, 1.28509
Dipole moment mu (Debye): 3.6466
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1038.0864
Zero-point vibrational energy (Hartree): 0.149788
Internal energy at 0 K (Hartree): -401.961138
Internal energy at 298.15 K (Hartree): -401.953185
Enthalpy at 298.15 K (Hartree): -401.952241
Free energy at 298.15 K (Hartree): -401.993642
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1809.0061630331
Atomization energy at 298.15 K (kcal/mol): -1820.0139259111
Atomization enthalpy at 298.15 K (kcal/mol): -1830.089837924
Atomization free energy at 298.15 K (kcal/mol): -1686.5251913591