Molecule SMILES: C#CCN1CC1
Rotational constants A, B, C (GHz): 7.39757, 2.68675, 2.36455
Dipole moment mu (Debye): 0.8803
Isotropic polarizability alpha (Bohr^3): 54.94
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 568.5035
Zero-point vibrational energy (Hartree): 0.107234
Internal energy at 0 K (Hartree): -249.281074
Internal energy at 298.15 K (Hartree): -249.274838
Enthalpy at 298.15 K (Hartree): -249.273894
Free energy at 298.15 K (Hartree): -249.310679
Heat capacity at 298.15 K (cal/mol K): 22.525
Atomization energy at 0 K (kcal/mol): -1230.822507978
Atomization energy at 298.15 K (kcal/mol): -1238.463685071
Atomization enthalpy at 298.15 K (kcal/mol): -1245.576499586
Atomization free energy at 298.15 K (kcal/mol): -1147.530728372