Molecule SMILES: OCC1CCCC2CN12
Rotational constants A, B, C (GHz): 2.67373, 1.40053, 1.10798
Dipole moment mu (Debye): 1.1817
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1181.8034
Zero-point vibrational energy (Hartree): 0.196586
Internal energy at 0 K (Hartree): -404.327028
Internal energy at 298.15 K (Hartree): -404.318468
Enthalpy at 298.15 K (Hartree): -404.317524
Free energy at 298.15 K (Hartree): -404.360091
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -2037.9201912151
Atomization energy at 298.15 K (kcal/mol): -2052.1012671061
Atomization enthalpy at 298.15 K (kcal/mol): -2064.549163139
Atomization free energy at 298.15 K (kcal/mol): -1889.0480735281