Molecule SMILES: CCN1CC(C1)OCC
Rotational constants A, B, C (GHz): 4.84733, 0.66376, 0.64804
Dipole moment mu (Debye): 1.4254
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1895.1014
Zero-point vibrational energy (Hartree): 0.215572
Internal energy at 0 K (Hartree): -405.519865
Internal energy at 298.15 K (Hartree): -405.509303
Enthalpy at 298.15 K (Hartree): -405.508358
Free energy at 298.15 K (Hartree): -405.556293
Heat capacity at 298.15 K (cal/mol K): 37.956
Atomization energy at 0 K (kcal/mol): -2158.584524334
Atomization energy at 298.15 K (kcal/mol): -2173.286432695
Atomization enthalpy at 298.15 K (kcal/mol): -2186.919693229
Atomization free energy at 298.15 K (kcal/mol): -1998.45301266