Molecule SMILES: C#CCN1C2CCC12
Rotational constants A, B, C (GHz): 4.82684, 1.38241, 1.31295
Dipole moment mu (Debye): 1.4482
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 983.5144
Zero-point vibrational energy (Hartree): 0.141713
Internal energy at 0 K (Hartree): -326.635206
Internal energy at 298.15 K (Hartree): -326.62771
Enthalpy at 298.15 K (Hartree): -326.626766
Free energy at 298.15 K (Hartree): -326.667391
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1645.004803356
Atomization energy at 298.15 K (kcal/mol): -1655.410785103
Atomization enthalpy at 298.15 K (kcal/mol): -1664.89432862
Atomization free energy at 298.15 K (kcal/mol): -1531.706798388