Molecule SMILES: CC1CCN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.10951, 1.68776, 1.38143
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1069.2718
Zero-point vibrational energy (Hartree): 0.171448
Internal energy at 0 K (Hartree): -365.965354
Internal energy at 298.15 K (Hartree): -365.956851
Enthalpy at 298.15 K (Hartree): -365.955907
Free energy at 298.15 K (Hartree): -365.998045
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1947.984973826
Atomization energy at 298.15 K (kcal/mol): -1960.425339751
Atomization enthalpy at 298.15 K (kcal/mol): -1971.687243774
Atomization free energy at 298.15 K (kcal/mol): -1812.506408235