Molecule SMILES: C#CC1CC1NCC#N
Rotational constants A, B, C (GHz): 2.94822, 0.89943, 0.73642
Dipole moment mu (Debye): 4.3637
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1492.9367
Zero-point vibrational energy (Hartree): 0.134707
Internal energy at 0 K (Hartree): -380.818426
Internal energy at 298.15 K (Hartree): -380.809161
Enthalpy at 298.15 K (Hartree): -380.808217
Free energy at 298.15 K (Hartree): -380.853416
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1707.524780044
Atomization energy at 298.15 K (kcal/mol): -1716.8206983701
Atomization enthalpy at 298.15 K (kcal/mol): -1726.303614378
Atomization free energy at 298.15 K (kcal/mol): -1593.237193383