Molecule SMILES: CC1C(C)C1N1CC1
Rotational constants A, B, C (GHz): 3.09716, 1.57615, 1.28435
Dipole moment mu (Debye): 0.9936
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1065.6312
Zero-point vibrational energy (Hartree): 0.188007
Internal energy at 0 K (Hartree): -329.083865
Internal energy at 298.15 K (Hartree): -329.07496
Enthalpy at 298.15 K (Hartree): -329.074015
Free energy at 298.15 K (Hartree): -329.117223
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -1925.8571239591
Atomization energy at 298.15 K (kcal/mol): -1938.933156501
Atomization enthalpy at 298.15 K (kcal/mol): -1950.788056529
Atomization free energy at 298.15 K (kcal/mol): -1786.5532635041