Molecule SMILES: c1c(c(=O)c(c[nH]1)O)O
Rotational constants A, B, C (GHz): 2.40256, 1.80742, 1.03146
Dipole moment mu (Debye): 8.0947
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1057.297
Zero-point vibrational energy (Hartree): 0.101436
Internal energy at 0 K (Hartree): -473.860315
Internal energy at 298.15 K (Hartree): -473.852328
Enthalpy at 298.15 K (Hartree): -473.851384
Free energy at 298.15 K (Hartree): -473.892447
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1473.0723574281
Atomization energy at 298.15 K (kcal/mol): -1480.5033190061
Atomization enthalpy at 298.15 K (kcal/mol): -1488.207246999
Atomization free energy at 298.15 K (kcal/mol): -1376.587828606