Molecule SMILES: c1c[nH]c(c1CC=O)O
Rotational constants A, B, C (GHz): 3.13864, 1.37891, 1.03117
Dipole moment mu (Debye): 1.7255
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1115.7587
Zero-point vibrational energy (Hartree): 0.124582
Internal energy at 0 K (Hartree): -437.932844
Internal energy at 298.15 K (Hartree): -437.924683
Enthalpy at 298.15 K (Hartree): -437.923738
Free energy at 298.15 K (Hartree): -437.965716
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1654.9181905381
Atomization energy at 298.15 K (kcal/mol): -1664.0176985471
Atomization enthalpy at 298.15 K (kcal/mol): -1672.906991041
Atomization free energy at 298.15 K (kcal/mol): -1545.783080276