Molecule SMILES: CC1C2CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.47125, 1.64193, 1.2193
Dipole moment mu (Debye): 3.0478
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1053.8291
Zero-point vibrational energy (Hartree): 0.148951
Internal energy at 0 K (Hartree): -401.943009
Internal energy at 298.15 K (Hartree): -401.935172
Enthalpy at 298.15 K (Hartree): -401.934228
Free energy at 298.15 K (Hartree): -401.975184
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1797.6300523721
Atomization energy at 298.15 K (kcal/mol): -1808.7106062941
Atomization enthalpy at 298.15 K (kcal/mol): -1818.786518307
Atomization free energy at 298.15 K (kcal/mol): -1674.9426302371