Molecule SMILES: Cc1ccc(c(c1)N)O
Rotational constants A, B, C (GHz): 3.10404, 1.30919, 0.92694
Dipole moment mu (Debye): 1.2427
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1244.093
Zero-point vibrational energy (Hartree): 0.148453
Internal energy at 0 K (Hartree): -402.024743
Internal energy at 298.15 K (Hartree): -402.015898
Enthalpy at 298.15 K (Hartree): -402.014954
Free energy at 298.15 K (Hartree): -402.058658
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1848.9188729781
Atomization energy at 298.15 K (kcal/mol): -1859.3668978281
Atomization enthalpy at 298.15 K (kcal/mol): -1869.442809841
Atomization free energy at 298.15 K (kcal/mol): -1727.323316503