Molecule SMILES: c1cn(cn1)CCO
Rotational constants A, B, C (GHz): 6.77574, 1.07967, 1.0022
Dipole moment mu (Debye): 3.7699
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1141
Zero-point vibrational energy (Hartree): 0.132256
Internal energy at 0 K (Hartree): -379.946277
Internal energy at 298.15 K (Hartree): -379.93855
Enthalpy at 298.15 K (Hartree): -379.937606
Free energy at 298.15 K (Hartree): -379.979293
Heat capacity at 298.15 K (cal/mol K): 27.302
Atomization energy at 0 K (kcal/mol): -1554.924631388
Atomization energy at 298.15 K (kcal/mol): -1564.2958507941
Atomization enthalpy at 298.15 K (kcal/mol): -1573.186398306
Atomization free energy at 298.15 K (kcal/mol): -1448.269436694