Molecule SMILES: C#CCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.79908, 1.0833, 0.84167
Dipole moment mu (Debye): 3.8407
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1349.7223
Zero-point vibrational energy (Hartree): 0.147031
Internal energy at 0 K (Hartree): -364.786101
Internal energy at 298.15 K (Hartree): -364.77709
Enthalpy at 298.15 K (Hartree): -364.776146
Free energy at 298.15 K (Hartree): -364.820368
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1835.844722963
Atomization energy at 298.15 K (kcal/mol): -1846.1892088281
Atomization enthalpy at 298.15 K (kcal/mol): -1856.265120841
Atomization free energy at 298.15 K (kcal/mol): -1714.726073328