Molecule SMILES: CN1CC2(CN2)C11CC1
Rotational constants A, B, C (GHz): 2.46127, 1.58184, 1.16255
Dipole moment mu (Debye): 1.9103
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1144.4654
Zero-point vibrational energy (Hartree): 0.182179
Internal energy at 0 K (Hartree): -383.19539
Internal energy at 298.15 K (Hartree): -383.186618
Enthalpy at 298.15 K (Hartree): -383.185674
Free energy at 298.15 K (Hartree): -383.228636
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1943.387842892
Atomization energy at 298.15 K (kcal/mol): -1956.5473341311
Atomization enthalpy at 298.15 K (kcal/mol): -1968.402234159
Atomization free energy at 298.15 K (kcal/mol): -1801.263956991