Molecule SMILES: CC12CC(C1)(CO2)C#N
Rotational constants A, B, C (GHz): 3.99799, 1.20498, 1.09392
Dipole moment mu (Debye): 3.4243
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1134.1273
Zero-point vibrational energy (Hartree): 0.148404
Internal energy at 0 K (Hartree): -401.953041
Internal energy at 298.15 K (Hartree): -401.945189
Enthalpy at 298.15 K (Hartree): -401.944244
Free energy at 298.15 K (Hartree): -401.985048
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1803.9252226601
Atomization energy at 298.15 K (kcal/mol): -1814.9963639471
Atomization enthalpy at 298.15 K (kcal/mol): -1825.071648451
Atomization free energy at 298.15 K (kcal/mol): -1681.1323790131