Molecule SMILES: CC12CC3N(C1)C23C#C
Rotational constants A, B, C (GHz): 2.5878, 1.60155, 1.32258
Dipole moment mu (Debye): 2.083
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1042.917
Zero-point vibrational energy (Hartree): 0.146964
Internal energy at 0 K (Hartree): -364.720525
Internal energy at 298.15 K (Hartree): -364.712514
Enthalpy at 298.15 K (Hartree): -364.71157
Free energy at 298.15 K (Hartree): -364.752658
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1794.695192779
Atomization energy at 298.15 K (kcal/mol): -1805.667187644
Atomization enthalpy at 298.15 K (kcal/mol): -1815.743099657
Atomization free energy at 298.15 K (kcal/mol): -1672.237438938