Molecule SMILES: CC#CCN1C2CCC12
Rotational constants A, B, C (GHz): 4.2642, 0.80508, 0.77101
Dipole moment mu (Debye): 1.1015
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1580.2768
Zero-point vibrational energy (Hartree): 0.169994
Internal energy at 0 K (Hartree): -365.935224
Internal energy at 298.15 K (Hartree): -365.925829
Enthalpy at 298.15 K (Hartree): -365.924885
Free energy at 298.15 K (Hartree): -365.972165
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1929.078127656
Atomization energy at 298.15 K (kcal/mol): -1940.9587555531
Atomization enthalpy at 298.15 K (kcal/mol): -1952.220659576
Atomization free energy at 298.15 K (kcal/mol): -1796.2664753151