Molecule SMILES: CCC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.52496, 1.88405, 1.36089
Dipole moment mu (Debye): 4.0521
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.3014
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 996.6414
Zero-point vibrational energy (Hartree): 0.165706
Internal energy at 0 K (Hartree): -327.941982
Internal energy at 298.15 K (Hartree): -327.933517
Enthalpy at 298.15 K (Hartree): -327.932572
Free energy at 298.15 K (Hartree): -327.974792
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1837.166884426
Atomization energy at 298.15 K (kcal/mol): -1848.7419154401
Atomization enthalpy at 298.15 K (kcal/mol): -1859.410823458
Atomization free energy at 298.15 K (kcal/mol): -1710.890110811