Molecule SMILES: CN1CCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.93453, 1.58562, 1.34291
Dipole moment mu (Debye): 4.5118
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1065.4212
Zero-point vibrational energy (Hartree): 0.123747
Internal energy at 0 K (Hartree): -396.919689
Internal energy at 298.15 K (Hartree): -396.910842
Enthalpy at 298.15 K (Hartree): -396.909898
Free energy at 298.15 K (Hartree): -396.953244
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1622.464052567
Atomization energy at 298.15 K (kcal/mol): -1631.1330894021
Atomization enthalpy at 298.15 K (kcal/mol): -1640.023009405
Atomization free energy at 298.15 K (kcal/mol): -1513.653364458