Molecule SMILES: C#CC1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.51651, 1.41631, 1.09966
Dipole moment mu (Debye): 4.3384
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1105.4367
Zero-point vibrational energy (Hartree): 0.112251
Internal energy at 0 K (Hartree): -379.598256
Internal energy at 298.15 K (Hartree): -379.590292
Enthalpy at 298.15 K (Hartree): -379.589348
Free energy at 298.15 K (Hartree): -379.630916
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1569.708743428
Atomization energy at 298.15 K (kcal/mol): -1578.043945475
Atomization enthalpy at 298.15 K (kcal/mol): -1586.340869473
Atomization free energy at 298.15 K (kcal/mol): -1467.330022569