Molecule SMILES: CCN1CC1CCOC
Rotational constants A, B, C (GHz): 3.08753, 0.6944, 0.60471
Dipole moment mu (Debye): 0.585
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1943.0674
Zero-point vibrational energy (Hartree): 0.215459
Internal energy at 0 K (Hartree): -405.507503
Internal energy at 298.15 K (Hartree): -405.496574
Enthalpy at 298.15 K (Hartree): -405.49563
Free energy at 298.15 K (Hartree): -405.54461
Heat capacity at 298.15 K (cal/mol K): 38.715
Atomization energy at 0 K (kcal/mol): -2150.827258076
Atomization energy at 298.15 K (kcal/mol): -2165.2988706341
Atomization enthalpy at 298.15 K (kcal/mol): -2178.932758677
Atomization free energy at 298.15 K (kcal/mol): -1991.121825013