Molecule SMILES: CCC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.35308, 1.17013, 0.8977
Dipole moment mu (Debye): 5.1772
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.3002
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1326.0851
Zero-point vibrational energy (Hartree): 0.135126
Internal energy at 0 K (Hartree): -380.88918
Internal energy at 298.15 K (Hartree): -380.879875
Enthalpy at 298.15 K (Hartree): -380.878931
Free energy at 298.15 K (Hartree): -380.923702
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1751.9235518301
Atomization energy at 298.15 K (kcal/mol): -1761.1943697961
Atomization enthalpy at 298.15 K (kcal/mol): -1770.677285804
Atomization free energy at 298.15 K (kcal/mol): -1637.3422909571