Molecule SMILES: C#CC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.05365, 1.90619, 1.22899
Dipole moment mu (Debye): 3.7134
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1016.0172
Zero-point vibrational energy (Hartree): 0.112252
Internal energy at 0 K (Hartree): -379.593491
Internal energy at 298.15 K (Hartree): -379.585565
Enthalpy at 298.15 K (Hartree): -379.584621
Free energy at 298.15 K (Hartree): -379.62614
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1566.718663043
Atomization energy at 298.15 K (kcal/mol): -1575.077710432
Atomization enthalpy at 298.15 K (kcal/mol): -1583.37463443
Atomization free energy at 298.15 K (kcal/mol): -1464.3330395851