Molecule SMILES: CN1CC(C1)C#CC#N
Rotational constants A, B, C (GHz): 6.1386, 0.59993, 0.59763
Dipole moment mu (Debye): 4.971
Isotropic polarizability alpha (Bohr^3): 90.38
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1841.0933
Zero-point vibrational energy (Hartree): 0.135912
Internal energy at 0 K (Hartree): -380.833017
Internal energy at 298.15 K (Hartree): -380.824125
Enthalpy at 298.15 K (Hartree): -380.823181
Free energy at 298.15 K (Hartree): -380.867395
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1716.680763863
Atomization energy at 298.15 K (kcal/mol): -1726.210743046
Atomization enthalpy at 298.15 K (kcal/mol): -1735.693659054
Atomization free energy at 298.15 K (kcal/mol): -1602.009141694