Molecule SMILES: CN1CCN2C3CC2C13
Rotational constants A, B, C (GHz): 3.01488, 1.67376, 1.27201
Dipole moment mu (Debye): 1.3713
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1055.1439
Zero-point vibrational energy (Hartree): 0.185329
Internal energy at 0 K (Hartree): -383.192302
Internal energy at 298.15 K (Hartree): -383.184967
Enthalpy at 298.15 K (Hartree): -383.184023
Free energy at 298.15 K (Hartree): -383.223638
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1941.4500951
Atomization energy at 298.15 K (kcal/mol): -1955.511316772
Atomization enthalpy at 298.15 K (kcal/mol): -1967.3662168
Atomization free energy at 298.15 K (kcal/mol): -1798.127667009