Molecule SMILES: CN1CC1CC1CN1C
Rotational constants A, B, C (GHz): 3.59881, 0.79482, 0.77654
Dipole moment mu (Debye): 1.5755
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1618.0752
Zero-point vibrational energy (Hartree): 0.204787
Internal energy at 0 K (Hartree): -384.399854
Internal energy at 298.15 K (Hartree): -384.389879
Enthalpy at 298.15 K (Hartree): -384.388934
Free energy at 298.15 K (Hartree): -384.435381
Heat capacity at 298.15 K (cal/mol K): 36.865
Atomization energy at 0 K (kcal/mol): -2071.348223154
Atomization energy at 298.15 K (kcal/mol): -2085.5299265541
Atomization enthalpy at 298.15 K (kcal/mol): -2098.570191083
Atomization free energy at 298.15 K (kcal/mol): -1917.28472351