Molecule SMILES: CC1(OC2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.86233, 1.61771, 1.34856
Dipole moment mu (Debye): 4.4403
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1001.3389
Zero-point vibrational energy (Hartree): 0.148451
Internal energy at 0 K (Hartree): -401.942828
Internal energy at 298.15 K (Hartree): -401.935146
Enthalpy at 298.15 K (Hartree): -401.934201
Free energy at 298.15 K (Hartree): -401.974647
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1797.5164732431
Atomization energy at 298.15 K (kcal/mol): -1808.69429106
Atomization enthalpy at 298.15 K (kcal/mol): -1818.769575564
Atomization free energy at 298.15 K (kcal/mol): -1674.605657904