Molecule SMILES: C#CC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 5.1766, 1.30037, 1.28413
Dipole moment mu (Debye): 1.6645
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1002.6999
Zero-point vibrational energy (Hartree): 0.125167
Internal energy at 0 K (Hartree): -363.481427
Internal energy at 298.15 K (Hartree): -363.474855
Enthalpy at 298.15 K (Hartree): -363.473911
Free energy at 298.15 K (Hartree): -363.512158
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1645.001665811
Atomization energy at 298.15 K (kcal/mol): -1655.0995406391
Atomization enthalpy at 298.15 K (kcal/mol): -1663.989460642
Atomization free energy at 298.15 K (kcal/mol): -1535.0351061241