Molecule SMILES: CC1(C)C(C#N)C2CN12
Rotational constants A, B, C (GHz): 2.29885, 1.57938, 1.29348
Dipole moment mu (Debye): 2.6544
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1075.361
Zero-point vibrational energy (Hartree): 0.158684
Internal energy at 0 K (Hartree): -382.047926
Internal energy at 298.15 K (Hartree): -382.039182
Enthalpy at 298.15 K (Hartree): -382.038238
Free energy at 298.15 K (Hartree): -382.080874
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1851.1954756301
Atomization energy at 298.15 K (kcal/mol): -1862.595431633
Atomization enthalpy at 298.15 K (kcal/mol): -1873.264339651
Atomization free energy at 298.15 K (kcal/mol): -1722.2555538191