Molecule SMILES: OC12CC1C(CC2)C#N
Rotational constants A, B, C (GHz): 2.83211, 1.25734, 1.19364
Dipole moment mu (Debye): 5.1838
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1118.6392
Zero-point vibrational energy (Hartree): 0.148844
Internal energy at 0 K (Hartree): -401.962717
Internal energy at 298.15 K (Hartree): -401.954639
Enthalpy at 298.15 K (Hartree): -401.953695
Free energy at 298.15 K (Hartree): -401.995235
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1809.9969997441
Atomization energy at 298.15 K (kcal/mol): -1820.9263239971
Atomization enthalpy at 298.15 K (kcal/mol): -1831.00223601
Atomization free energy at 298.15 K (kcal/mol): -1687.5248131961