Molecule SMILES: c1cc(cc(c1)O)N
Rotational constants A, B, C (GHz): 3.74612, 1.82488, 1.22853
Dipole moment mu (Debye): 2.5899
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 931.1849
Zero-point vibrational energy (Hartree): 0.121199
Internal energy at 0 K (Hartree): -362.732392
Internal energy at 298.15 K (Hartree): -362.725475
Enthalpy at 298.15 K (Hartree): -362.724531
Free energy at 298.15 K (Hartree): -362.762976
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1569.656660181
Atomization energy at 298.15 K (kcal/mol): -1578.6482366421
Atomization enthalpy at 298.15 K (kcal/mol): -1586.945788149
Atomization free energy at 298.15 K (kcal/mol): -1468.468951404