Molecule SMILES: CC12CC1(C)C(N2)C#N
Rotational constants A, B, C (GHz): 2.8147, 1.2942, 1.0748
Dipole moment mu (Debye): 5.266
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1188.1007
Zero-point vibrational energy (Hartree): 0.158579
Internal energy at 0 K (Hartree): -382.048097
Internal energy at 298.15 K (Hartree): -382.038985
Enthalpy at 298.15 K (Hartree): -382.038041
Free energy at 298.15 K (Hartree): -382.081646
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1851.302779669
Atomization energy at 298.15 K (kcal/mol): -1862.4718123601
Atomization enthalpy at 298.15 K (kcal/mol): -1873.140720378
Atomization free energy at 298.15 K (kcal/mol): -1722.7399907671