Molecule SMILES: Cc1c(c[nH]c(=O)n1)O
Rotational constants A, B, C (GHz): 3.11384, 1.42164, 0.98191
Dipole moment mu (Debye): 6.4943
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1127.3811
Zero-point vibrational energy (Hartree): 0.112946
Internal energy at 0 K (Hartree): -454.011518
Internal energy at 298.15 K (Hartree): -454.003364
Enthalpy at 298.15 K (Hartree): -454.00242
Free energy at 298.15 K (Hartree): -454.044228
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1555.68266226
Atomization energy at 298.15 K (kcal/mol): -1563.897382579
Atomization enthalpy at 298.15 K (kcal/mol): -1572.194306577
Atomization free energy at 298.15 K (kcal/mol): -1452.823269507