Molecule SMILES: c1ccocccnc1
Rotational constants A, B, C (GHz): 2.23819, 1.96929, 1.20994
Dipole moment mu (Debye): 1.1852
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1017.0633
Zero-point vibrational energy (Hartree): 0.125222
Internal energy at 0 K (Hartree): -400.729345
Internal energy at 298.15 K (Hartree): -400.721716
Enthalpy at 298.15 K (Hartree): -400.720772
Free energy at 298.15 K (Hartree): -400.761667
Heat capacity at 298.15 K (cal/mol K): 28.819
Atomization energy at 0 K (kcal/mol): -1663.8965893101
Atomization energy at 298.15 K (kcal/mol): -1673.330559616
Atomization enthalpy at 298.15 K (kcal/mol): -1682.220479619
Atomization free energy at 298.15 K (kcal/mol): -1554.6723727701