Molecule SMILES: CN1CC(C)=CC1C#N
Rotational constants A, B, C (GHz): 2.55964, 1.27208, 0.91113
Dipole moment mu (Debye): 4.8343
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1304.8883
Zero-point vibrational energy (Hartree): 0.158644
Internal energy at 0 K (Hartree): -382.086838
Internal energy at 298.15 K (Hartree): -382.077581
Enthalpy at 298.15 K (Hartree): -382.076637
Free energy at 298.15 K (Hartree): -382.12092
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1875.613105838
Atomization energy at 298.15 K (kcal/mol): -1886.6911497241
Atomization enthalpy at 298.15 K (kcal/mol): -1897.360057742
Atomization free energy at 298.15 K (kcal/mol): -1747.384779233