Molecule SMILES: NC(C#C)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.00006, 1.47426, 1.2495
Dipole moment mu (Debye): 4.4569
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1118.8295
Zero-point vibrational energy (Hartree): 0.134341
Internal energy at 0 K (Hartree): -380.817653
Internal energy at 298.15 K (Hartree): -380.808264
Enthalpy at 298.15 K (Hartree): -380.80732
Free energy at 298.15 K (Hartree): -380.851615
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -1707.039715587
Atomization energy at 298.15 K (kcal/mol): -1716.257822797
Atomization enthalpy at 298.15 K (kcal/mol): -1725.740738805
Atomization free energy at 298.15 K (kcal/mol): -1592.107049674