Molecule SMILES: c1c(con1)C(=O)CO
Rotational constants A, B, C (GHz): 4.63391, 0.96192, 0.80055
Dipole moment mu (Debye): 4.2456
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1314.2314
Zero-point vibrational energy (Hartree): 0.09999
Internal energy at 0 K (Hartree): -473.816184
Internal energy at 298.15 K (Hartree): -473.807994
Enthalpy at 298.15 K (Hartree): -473.80705
Free energy at 298.15 K (Hartree): -473.850034
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1445.3797577491
Atomization energy at 298.15 K (kcal/mol): -1452.683335
Atomization enthalpy at 298.15 K (kcal/mol): -1460.387262993
Atomization free energy at 298.15 K (kcal/mol): -1349.973289389