Molecule SMILES: c1ccc(c(c1)CO)N
Rotational constants A, B, C (GHz): 2.47943, 1.47783, 0.93879
Dipole moment mu (Debye): 1.8297
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1214.8198
Zero-point vibrational energy (Hartree): 0.15002
Internal energy at 0 K (Hartree): -402.010063
Internal energy at 298.15 K (Hartree): -402.001781
Enthalpy at 298.15 K (Hartree): -402.000837
Free energy at 298.15 K (Hartree): -402.042763
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1839.707040858
Atomization energy at 298.15 K (kcal/mol): -1850.5083532751
Atomization enthalpy at 298.15 K (kcal/mol): -1860.584265288
Atomization free energy at 298.15 K (kcal/mol): -1717.349060948