Molecule SMILES: C#CC(CC#N)N1CC1
Rotational constants A, B, C (GHz): 2.45878, 1.21432, 0.89813
Dipole moment mu (Debye): 4.9237
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1282.3114
Zero-point vibrational energy (Hartree): 0.134303
Internal energy at 0 K (Hartree): -380.81264
Internal energy at 298.15 K (Hartree): -380.803437
Enthalpy at 298.15 K (Hartree): -380.802493
Free energy at 298.15 K (Hartree): -380.847233
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1703.89401297
Atomization energy at 298.15 K (kcal/mol): -1713.228836854
Atomization enthalpy at 298.15 K (kcal/mol): -1722.711752862
Atomization free energy at 298.15 K (kcal/mol): -1589.3573052361