Molecule SMILES: CN1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.80577, 1.81432, 1.59625
Dipole moment mu (Debye): 1.0957
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 891.501
Zero-point vibrational energy (Hartree): 0.165734
Internal energy at 0 K (Hartree): -327.859563
Internal energy at 298.15 K (Hartree): -327.852139
Enthalpy at 298.15 K (Hartree): -327.851195
Free energy at 298.15 K (Hartree): -327.890813
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1785.448220155
Atomization energy at 298.15 K (kcal/mol): -1797.6764880381
Atomization enthalpy at 298.15 K (kcal/mol): -1808.346023565
Atomization free energy at 298.15 K (kcal/mol): -1658.1925325