Molecule SMILES: C#CC1=CC2(CN2)CC1
Rotational constants A, B, C (GHz): 4.24826, 1.01048, 0.87943
Dipole moment mu (Debye): 1.0226
Isotropic polarizability alpha (Bohr^3): 92.54
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1321.9544
Zero-point vibrational energy (Hartree): 0.147962
Internal energy at 0 K (Hartree): -364.773591
Internal energy at 298.15 K (Hartree): -364.765283
Enthalpy at 298.15 K (Hartree): -364.764339
Free energy at 298.15 K (Hartree): -364.806698
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1827.9945853731
Atomization energy at 298.15 K (kcal/mol): -1838.7802100651
Atomization enthalpy at 298.15 K (kcal/mol): -1848.856122078
Atomization free energy at 298.15 K (kcal/mol): -1706.1480252981