Molecule SMILES: C(=O)c1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.60209, 1.13223, 0.86145
Dipole moment mu (Debye): 4.9599
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1217.3019
Zero-point vibrational energy (Hartree): 0.088954
Internal energy at 0 K (Hartree): -489.924668
Internal energy at 298.15 K (Hartree): -489.916579
Enthalpy at 298.15 K (Hartree): -489.915635
Free energy at 298.15 K (Hartree): -489.957273
Heat capacity at 298.15 K (cal/mol K): 29.465
Atomization energy at 0 K (kcal/mol): -1364.8502727611
Atomization energy at 298.15 K (kcal/mol): -1371.328048168
Atomization enthalpy at 298.15 K (kcal/mol): -1378.438980156
Atomization free energy at 298.15 K (kcal/mol): -1275.0399296631