Molecule SMILES: Cc1cc(c(cn1)N)O
Rotational constants A, B, C (GHz): 3.18202, 1.33435, 0.94653
Dipole moment mu (Debye): 2.8805
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1209.0991
Zero-point vibrational energy (Hartree): 0.137036
Internal energy at 0 K (Hartree): -418.07703
Internal energy at 298.15 K (Hartree): -418.06841
Enthalpy at 298.15 K (Hartree): -418.067466
Free energy at 298.15 K (Hartree): -418.11055
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1733.125264717
Atomization energy at 298.15 K (kcal/mol): -1742.825298839
Atomization enthalpy at 298.15 K (kcal/mol): -1752.308214847
Atomization free energy at 298.15 K (kcal/mol): -1617.659216154