Molecule SMILES: O=CC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.1674, 1.74912, 1.18231
Dipole moment mu (Debye): 5.5427
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1049.8781
Zero-point vibrational energy (Hartree): 0.124662
Internal energy at 0 K (Hartree): -400.716903
Internal energy at 298.15 K (Hartree): -400.709215
Enthalpy at 298.15 K (Hartree): -400.708271
Free energy at 298.15 K (Hartree): -400.749497
Heat capacity at 298.15 K (cal/mol K): 28.72
Atomization energy at 0 K (kcal/mol): -1656.0891223321
Atomization energy at 298.15 K (kcal/mol): -1665.486069607
Atomization enthalpy at 298.15 K (kcal/mol): -1674.37598961
Atomization free energy at 298.15 K (kcal/mol): -1547.0355882401