Molecule SMILES: CN1CC1(C)CN1CC1
Rotational constants A, B, C (GHz): 2.84279, 1.0755, 0.98808
Dipole moment mu (Debye): 0.579
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1362.3461
Zero-point vibrational energy (Hartree): 0.204353
Internal energy at 0 K (Hartree): -384.408363
Internal energy at 298.15 K (Hartree): -384.39837
Enthalpy at 298.15 K (Hartree): -384.397426
Free energy at 298.15 K (Hartree): -384.443384
Heat capacity at 298.15 K (cal/mol K): 37.286
Atomization energy at 0 K (kcal/mol): -2076.687697235
Atomization energy at 298.15 K (kcal/mol): -2090.8581054731
Atomization enthalpy at 298.15 K (kcal/mol): -2103.898997511
Atomization free energy at 298.15 K (kcal/mol): -1922.306678037