Molecule SMILES: c1nc(c(o1)CC=O)O
Rotational constants A, B, C (GHz): 3.27667, 1.09185, 0.86575
Dipole moment mu (Debye): 2.4478
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1251.5752
Zero-point vibrational energy (Hartree): 0.100147
Internal energy at 0 K (Hartree): -473.861225
Internal energy at 298.15 K (Hartree): -473.853083
Enthalpy at 298.15 K (Hartree): -473.852138
Free energy at 298.15 K (Hartree): -473.895307
Heat capacity at 298.15 K (cal/mol K): 28.524
Atomization energy at 0 K (kcal/mol): -1473.6433906181
Atomization energy at 298.15 K (kcal/mol): -1480.9770883011
Atomization enthalpy at 298.15 K (kcal/mol): -1488.6803887851
Atomization free energy at 298.15 K (kcal/mol): -1378.3825043461