Molecule SMILES: Cc1cc(ccc1O)N
Rotational constants A, B, C (GHz): 3.02485, 1.31562, 0.92308
Dipole moment mu (Debye): 2.0645
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1241.0037
Zero-point vibrational energy (Hartree): 0.148446
Internal energy at 0 K (Hartree): -402.022468
Internal energy at 298.15 K (Hartree): -402.013709
Enthalpy at 298.15 K (Hartree): -402.012765
Free energy at 298.15 K (Hartree): -402.055261
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1847.491290003
Atomization energy at 298.15 K (kcal/mol): -1857.9932806271
Atomization enthalpy at 298.15 K (kcal/mol): -1868.06919264
Atomization free energy at 298.15 K (kcal/mol): -1725.19166843