Molecule SMILES: C(OC1CCC1)C1CN1
Rotational constants A, B, C (GHz): 5.84377, 0.66926, 0.63071
Dipole moment mu (Debye): 2.4624
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1822.1179
Zero-point vibrational energy (Hartree): 0.194595
Internal energy at 0 K (Hartree): -404.298155
Internal energy at 298.15 K (Hartree): -404.288909
Enthalpy at 298.15 K (Hartree): -404.287964
Free energy at 298.15 K (Hartree): -404.333591
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -2019.8021238581
Atomization energy at 298.15 K (kcal/mol): -2033.5527285751
Atomization enthalpy at 298.15 K (kcal/mol): -2045.999997099
Atomization free energy at 298.15 K (kcal/mol): -1872.419085028