Molecule SMILES: Cn1ccc(c1O)N
Rotational constants A, B, C (GHz): 3.45138, 2.02224, 1.29445
Dipole moment mu (Debye): 0.3327
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 919.1874
Zero-point vibrational energy (Hartree): 0.131537
Internal energy at 0 K (Hartree): -379.945056
Internal energy at 298.15 K (Hartree): -379.93687
Enthalpy at 298.15 K (Hartree): -379.935926
Free energy at 298.15 K (Hartree): -379.977567
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1554.1584428991
Atomization energy at 298.15 K (kcal/mol): -1563.241635674
Atomization enthalpy at 298.15 K (kcal/mol): -1572.132183186
Atomization free energy at 298.15 K (kcal/mol): -1447.18635616