Molecule SMILES: c1c(n[nH]n1)C(=O)CO
Rotational constants A, B, C (GHz): 4.66582, 1.00083, 0.82829
Dipole moment mu (Debye): 4.1254
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1280.0494
Zero-point vibrational energy (Hartree): 0.101819
Internal energy at 0 K (Hartree): -470.010606
Internal energy at 298.15 K (Hartree): -470.002503
Enthalpy at 298.15 K (Hartree): -470.001559
Free energy at 298.15 K (Hartree): -470.044195
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1406.506202708
Atomization energy at 298.15 K (kcal/mol): -1413.863745733
Atomization enthalpy at 298.15 K (kcal/mol): -1421.567673726
Atomization free energy at 298.15 K (kcal/mol): -1310.575764333