Molecule SMILES: CC1CN2CC3C2CN13
Rotational constants A, B, C (GHz): 2.6672, 1.88545, 1.66655
Dipole moment mu (Debye): 0.1311
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 945.2574
Zero-point vibrational energy (Hartree): 0.186106
Internal energy at 0 K (Hartree): -383.198541
Internal energy at 298.15 K (Hartree): -383.191489
Enthalpy at 298.15 K (Hartree): -383.190545
Free energy at 298.15 K (Hartree): -383.229438
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1945.365123751
Atomization energy at 298.15 K (kcal/mol): -1959.6039304701
Atomization enthalpy at 298.15 K (kcal/mol): -1971.458830498
Atomization free energy at 298.15 K (kcal/mol): -1801.7672192091