Molecule SMILES: CC(C)N1CC1
Rotational constants A, B, C (GHz): 5.80625, 2.85249, 2.11206
Dipole moment mu (Debye): 1.0303
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 650.5166
Zero-point vibrational energy (Hartree): 0.153893
Internal energy at 0 K (Hartree): -251.731545
Internal energy at 298.15 K (Hartree): -251.724533
Enthalpy at 298.15 K (Hartree): -251.723589
Free energy at 298.15 K (Hartree): -251.761786
Heat capacity at 298.15 K (cal/mol K): 25.853
Atomization energy at 0 K (kcal/mol): -1512.811874889
Atomization energy at 298.15 K (kcal/mol): -1523.520315974
Atomization enthalpy at 298.15 K (kcal/mol): -1533.005114509
Atomization free energy at 298.15 K (kcal/mol): -1403.177267463