Molecule SMILES: CC1(C)N2CCC12C#C
Rotational constants A, B, C (GHz): 2.27742, 1.6532, 1.18583
Dipole moment mu (Debye): 1.6252
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1128.2239
Zero-point vibrational energy (Hartree): 0.169036
Internal energy at 0 K (Hartree): -365.942504
Internal energy at 298.15 K (Hartree): -365.933317
Enthalpy at 298.15 K (Hartree): -365.932372
Free energy at 298.15 K (Hartree): -365.975591
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1933.646393176
Atomization energy at 298.15 K (kcal/mol): -1945.657542945
Atomization enthalpy at 298.15 K (kcal/mol): -1956.918819459
Atomization free energy at 298.15 K (kcal/mol): -1798.416321149