Molecule SMILES: CC1(CN2CCC12)C#N
Rotational constants A, B, C (GHz): 3.23061, 1.26569, 1.18526
Dipole moment mu (Debye): 4.6082
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1122.8043
Zero-point vibrational energy (Hartree): 0.160112
Internal energy at 0 K (Hartree): -382.039997
Internal energy at 298.15 K (Hartree): -382.031665
Enthalpy at 298.15 K (Hartree): -382.030721
Free energy at 298.15 K (Hartree): -382.07315
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1846.2199567691
Atomization energy at 298.15 K (kcal/mol): -1857.87844648
Atomization enthalpy at 298.15 K (kcal/mol): -1868.547354498
Atomization free energy at 298.15 K (kcal/mol): -1717.408674303