Molecule SMILES: CN1CC11CCC11CO1
Rotational constants A, B, C (GHz): 2.74719, 1.37965, 1.16264
Dipole moment mu (Debye): 2.3247
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1154.4748
Zero-point vibrational energy (Hartree): 0.16983
Internal energy at 0 K (Hartree): -403.083377
Internal energy at 298.15 K (Hartree): -403.074703
Enthalpy at 298.15 K (Hartree): -403.073759
Free energy at 298.15 K (Hartree): -403.116612
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1885.36961577
Atomization energy at 298.15 K (kcal/mol): -1897.7020501471
Atomization enthalpy at 298.15 K (kcal/mol): -1908.96395417
Atomization free energy at 298.15 K (kcal/mol): -1749.976391403