Molecule SMILES: CC12C3CC1(CN23)C#N
Rotational constants A, B, C (GHz): 2.70838, 1.56441, 1.33084
Dipole moment mu (Debye): 2.9762
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1015.0189
Zero-point vibrational energy (Hartree): 0.136729
Internal energy at 0 K (Hartree): -380.828122
Internal energy at 298.15 K (Hartree): -380.8204
Enthalpy at 298.15 K (Hartree): -380.819456
Free energy at 298.15 K (Hartree): -380.860185
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1713.6091073081
Atomization energy at 298.15 K (kcal/mol): -1723.8732720211
Atomization enthalpy at 298.15 K (kcal/mol): -1733.356188029
Atomization free energy at 298.15 K (kcal/mol): -1597.4848018041