Molecule SMILES: CC(C#N)N1CC1C#C
Rotational constants A, B, C (GHz): 2.1438, 1.43111, 1.01564
Dipole moment mu (Debye): 4.3912
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1202.7409
Zero-point vibrational energy (Hartree): 0.133728
Internal energy at 0 K (Hartree): -380.815927
Internal energy at 298.15 K (Hartree): -380.806623
Enthalpy at 298.15 K (Hartree): -380.805679
Free energy at 298.15 K (Hartree): -380.850264
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1705.956635053
Atomization energy at 298.15 K (kcal/mol): -1715.228080528
Atomization enthalpy at 298.15 K (kcal/mol): -1724.710996536
Atomization free energy at 298.15 K (kcal/mol): -1591.259285015