Molecule SMILES: CC(O)C1=CC=C(O)N1
Rotational constants A, B, C (GHz): 3.71122, 1.03715, 0.83749
Dipole moment mu (Debye): 1.4072
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1350.9403
Zero-point vibrational energy (Hartree): 0.147388
Internal energy at 0 K (Hartree): -439.120317
Internal energy at 298.15 K (Hartree): -439.111142
Enthalpy at 298.15 K (Hartree): -439.110198
Free energy at 298.15 K (Hartree): -439.154286
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1772.2165653811
Atomization energy at 298.15 K (kcal/mol): -1782.456884752
Atomization enthalpy at 298.15 K (kcal/mol): -1792.532796765
Atomization free energy at 298.15 K (kcal/mol): -1650.3988707201