Molecule SMILES: c1ccnc(c1)CCO
Rotational constants A, B, C (GHz): 4.5785, 0.8743, 0.78102
Dipole moment mu (Debye): 1.9407
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1450.7441
Zero-point vibrational energy (Hartree): 0.149842
Internal energy at 0 K (Hartree): -402.006486
Internal energy at 298.15 K (Hartree): -401.998228
Enthalpy at 298.15 K (Hartree): -401.997284
Free energy at 298.15 K (Hartree): -402.040318
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1837.462441165
Atomization energy at 298.15 K (kcal/mol): -1848.278813798
Atomization enthalpy at 298.15 K (kcal/mol): -1858.354725811
Atomization free energy at 298.15 K (kcal/mol): -1715.814801443