Molecule SMILES: CC1C2CC3(C)CN2C13
Rotational constants A, B, C (GHz): 2.5922, 1.71595, 1.39729
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1055.017
Zero-point vibrational energy (Hartree): 0.196066
Internal energy at 0 K (Hartree): -367.170844
Internal energy at 298.15 K (Hartree): -367.162926
Enthalpy at 298.15 K (Hartree): -367.161982
Free energy at 298.15 K (Hartree): -367.202681
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -2076.589178322
Atomization energy at 298.15 K (kcal/mol): -2091.1737425001
Atomization enthalpy at 298.15 K (kcal/mol): -2103.621638533
Atomization free energy at 298.15 K (kcal/mol): -1927.2037582731