Molecule SMILES: Cc1cccc(c1O)N
Rotational constants A, B, C (GHz): 2.30174, 1.79678, 1.01652
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1148.6133
Zero-point vibrational energy (Hartree): 0.148701
Internal energy at 0 K (Hartree): -402.024752
Internal energy at 298.15 K (Hartree): -402.0161
Enthalpy at 298.15 K (Hartree): -402.015156
Free energy at 298.15 K (Hartree): -402.057363
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1848.924520559
Atomization energy at 298.15 K (kcal/mol): -1859.493654646
Atomization enthalpy at 298.15 K (kcal/mol): -1869.569566659
Atomization free energy at 298.15 K (kcal/mol): -1726.510692348