Molecule SMILES: CC1(CC1)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.22955, 1.51397, 1.21773
Dipole moment mu (Debye): 1.9155
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1139.6269
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -365.936818
Internal energy at 298.15 K (Hartree): -365.927469
Enthalpy at 298.15 K (Hartree): -365.926525
Free energy at 298.15 K (Hartree): -365.970787
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1930.0783770021
Atomization energy at 298.15 K (kcal/mol): -1941.9878703131
Atomization enthalpy at 298.15 K (kcal/mol): -1953.249774336
Atomization free energy at 298.15 K (kcal/mol): -1795.4017679131