Molecule SMILES: CC1(CCC1)C#CC#N
Rotational constants A, B, C (GHz): 4.09335, 0.75098, 0.7093
Dipole moment mu (Debye): 5.6201
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1611.1196
Zero-point vibrational energy (Hartree): 0.147443
Internal energy at 0 K (Hartree): -364.799214
Internal energy at 298.15 K (Hartree): -364.790161
Enthalpy at 298.15 K (Hartree): -364.789217
Free energy at 298.15 K (Hartree): -364.833406
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1844.0732484801
Atomization energy at 298.15 K (kcal/mol): -1854.3913789671
Atomization enthalpy at 298.15 K (kcal/mol): -1864.46729098
Atomization free energy at 298.15 K (kcal/mol): -1722.9075356701