Molecule SMILES: c1ccn(c1)CCO
Rotational constants A, B, C (GHz): 6.4378, 1.08328, 1.00293
Dipole moment mu (Debye): 1.9919
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1162.0691
Zero-point vibrational energy (Hartree): 0.143449
Internal energy at 0 K (Hartree): -363.886813
Internal energy at 298.15 K (Hartree): -363.878886
Enthalpy at 298.15 K (Hartree): -363.877942
Free energy at 298.15 K (Hartree): -363.919929
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1666.214607556
Atomization energy at 298.15 K (kcal/mol): -1676.3495054151
Atomization enthalpy at 298.15 K (kcal/mol): -1685.833048932
Atomization free energy at 298.15 K (kcal/mol): -1553.2447897951