Molecule SMILES: CC1C(C#C)N1CC#N
Rotational constants A, B, C (GHz): 2.30816, 1.25709, 0.97337
Dipole moment mu (Debye): 4.9335
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1245.4412
Zero-point vibrational energy (Hartree): 0.133675
Internal energy at 0 K (Hartree): -380.814886
Internal energy at 298.15 K (Hartree): -380.805462
Enthalpy at 298.15 K (Hartree): -380.804518
Free energy at 298.15 K (Hartree): -380.849715
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1705.303398184
Atomization energy at 298.15 K (kcal/mol): -1714.499542579
Atomization enthalpy at 298.15 K (kcal/mol): -1723.982458587
Atomization free energy at 298.15 K (kcal/mol): -1590.9147825741