Molecule SMILES: c1c(onn1)C(=O)CO
Rotational constants A, B, C (GHz): 4.66151, 1.0117, 0.83559
Dipole moment mu (Debye): 2.3247
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1254.8175
Zero-point vibrational energy (Hartree): 0.087236
Internal energy at 0 K (Hartree): -489.856699
Internal energy at 298.15 K (Hartree): -489.848553
Enthalpy at 298.15 K (Hartree): -489.847609
Free energy at 298.15 K (Hartree): -489.890361
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1322.1991135401
Atomization energy at 298.15 K (kcal/mol): -1328.641120934
Atomization enthalpy at 298.15 K (kcal/mol): -1335.752052922
Atomization free energy at 298.15 K (kcal/mol): -1233.0520474551