Molecule SMILES: C#CC1N2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.35575, 1.5785, 1.10989
Dipole moment mu (Debye): 2.2071
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1079.6523
Zero-point vibrational energy (Hartree): 0.112779
Internal energy at 0 K (Hartree): -379.56346
Internal energy at 298.15 K (Hartree): -379.555826
Enthalpy at 298.15 K (Hartree): -379.554881
Free energy at 298.15 K (Hartree): -379.595694
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1547.8739402641
Atomization energy at 298.15 K (kcal/mol): -1556.4162202811
Atomization enthalpy at 298.15 K (kcal/mol): -1564.71251677
Atomization free energy at 298.15 K (kcal/mol): -1445.227900571