Molecule SMILES: C#CC1(CC1)C#N
Rotational constants A, B, C (GHz): 3.68672, 2.55057, 1.70912
Dipole moment mu (Debye): 4.1164
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 716.2503
Zero-point vibrational energy (Hartree): 0.089077
Internal energy at 0 K (Hartree): -286.203815
Internal energy at 298.15 K (Hartree): -286.197043
Enthalpy at 298.15 K (Hartree): -286.196098
Free energy at 298.15 K (Hartree): -286.234302
Heat capacity at 298.15 K (cal/mol K): 24.791
Atomization energy at 0 K (kcal/mol): -1278.8363591131
Atomization energy at 298.15 K (kcal/mol): -1285.2532661471
Atomization enthalpy at 298.15 K (kcal/mol): -1291.771829639
Atomization free energy at 298.15 K (kcal/mol): -1200.3418858121