Molecule SMILES: C#CC1NCC1C#N
Rotational constants A, B, C (GHz): 2.5915, 2.15324, 1.32031
Dipole moment mu (Debye): 4.7308
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 905.2533
Zero-point vibrational energy (Hartree): 0.107263
Internal energy at 0 K (Hartree): -341.530963
Internal energy at 298.15 K (Hartree): -341.523397
Enthalpy at 298.15 K (Hartree): -341.522453
Free energy at 298.15 K (Hartree): -341.563116
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1431.329831239
Atomization energy at 298.15 K (kcal/mol): -1439.025601615
Atomization enthalpy at 298.15 K (kcal/mol): -1446.730157117
Atomization free energy at 298.15 K (kcal/mol): -1337.760081722