Molecule SMILES: CC1CC11CC(N1)C#N
Rotational constants A, B, C (GHz): 4.71908, 0.87291, 0.83005
Dipole moment mu (Debye): 4.9733
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1422.7094
Zero-point vibrational energy (Hartree): 0.159151
Internal energy at 0 K (Hartree): -382.047375
Internal energy at 298.15 K (Hartree): -382.038494
Enthalpy at 298.15 K (Hartree): -382.03755
Free energy at 298.15 K (Hartree): -382.081269
Heat capacity at 298.15 K (cal/mol K): 33.279
Atomization energy at 0 K (kcal/mol): -1850.8497181711
Atomization energy at 298.15 K (kcal/mol): -1862.1637054411
Atomization enthalpy at 298.15 K (kcal/mol): -1872.832613459
Atomization free energy at 298.15 K (kcal/mol): -1722.5034198741