Molecule SMILES: C#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.6151, 1.99851, 1.99845
Dipole moment mu (Debye): 1.3361
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 689.1253
Zero-point vibrational energy (Hartree): 0.114332
Internal energy at 0 K (Hartree): -287.322957
Internal energy at 298.15 K (Hartree): -287.317069
Enthalpy at 298.15 K (Hartree): -287.316125
Free energy at 298.15 K (Hartree): -287.352424
Heat capacity at 298.15 K (cal/mol K): 23.092
Atomization energy at 0 K (kcal/mol): -1353.256416477
Atomization energy at 298.15 K (kcal/mol): -1362.0051469551
Atomization enthalpy at 298.15 K (kcal/mol): -1369.710329966
Atomization free energy at 298.15 K (kcal/mol): -1260.750922224