Molecule SMILES: CC1CC(CN)(O1)C#N
Rotational constants A, B, C (GHz): 2.39309, 1.3022, 1.01434
Dipole moment mu (Debye): 5.3339
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1246.4768
Zero-point vibrational energy (Hartree): 0.158464
Internal energy at 0 K (Hartree): -419.200152
Internal energy at 298.15 K (Hartree): -419.19054
Enthalpy at 298.15 K (Hartree): -419.189596
Free energy at 298.15 K (Hartree): -419.234869
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1810.042807901
Atomization energy at 298.15 K (kcal/mol): -1820.8974585831
Atomization enthalpy at 298.15 K (kcal/mol): -1831.566366601
Atomization free energy at 298.15 K (kcal/mol): -1681.9569258391