Molecule SMILES: CCN1CC1CCO
Rotational constants A, B, C (GHz): 3.6599, 1.01336, 0.86131
Dipole moment mu (Debye): 0.8057
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1388.0009
Zero-point vibrational energy (Hartree): 0.18748
Internal energy at 0 K (Hartree): -366.226184
Internal energy at 298.15 K (Hartree): -366.216621
Enthalpy at 298.15 K (Hartree): -366.215676
Free energy at 298.15 K (Hartree): -366.260954
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1878.487724567
Atomization energy at 298.15 K (kcal/mol): -1891.150228678
Atomization enthalpy at 298.15 K (kcal/mol): -1903.005128706
Atomization free energy at 298.15 K (kcal/mol): -1739.813883148