Molecule SMILES: C#CC(NC1CC1)C#N
Rotational constants A, B, C (GHz): 2.68616, 1.08319, 0.81616
Dipole moment mu (Debye): 4.395
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1376.6079
Zero-point vibrational energy (Hartree): 0.134416
Internal energy at 0 K (Hartree): -380.806612
Internal energy at 298.15 K (Hartree): -380.797295
Enthalpy at 298.15 K (Hartree): -380.79635
Free energy at 298.15 K (Hartree): -380.841504
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1700.111388718
Atomization energy at 298.15 K (kcal/mol): -1709.3746765761
Atomization enthalpy at 298.15 K (kcal/mol): -1718.856965075
Atomization free energy at 298.15 K (kcal/mol): -1585.762306175