Molecule SMILES: c1c(nc(o1)CC=O)O
Rotational constants A, B, C (GHz): 5.14375, 0.85619, 0.79323
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1369.2495
Zero-point vibrational energy (Hartree): 0.099948
Internal energy at 0 K (Hartree): -473.86211
Internal energy at 298.15 K (Hartree): -473.853926
Enthalpy at 298.15 K (Hartree): -473.852982
Free energy at 298.15 K (Hartree): -473.896789
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1474.1987360831
Atomization energy at 298.15 K (kcal/mol): -1481.506078388
Atomization enthalpy at 298.15 K (kcal/mol): -1489.210006381
Atomization free energy at 298.15 K (kcal/mol): -1379.3124726841