Molecule SMILES: CN1C2CC3CC3(C)C12
Rotational constants A, B, C (GHz): 2.44382, 1.77293, 1.37657
Dipole moment mu (Debye): 1.2504
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1054.9976
Zero-point vibrational energy (Hartree): 0.19537
Internal energy at 0 K (Hartree): -367.186071
Internal energy at 298.15 K (Hartree): -367.177685
Enthalpy at 298.15 K (Hartree): -367.176741
Free energy at 298.15 K (Hartree): -367.218292
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -2086.144257865
Atomization energy at 298.15 K (kcal/mol): -2100.435147831
Atomization enthalpy at 298.15 K (kcal/mol): -2112.883043864
Atomization free energy at 298.15 K (kcal/mol): -1936.999801272