Molecule SMILES: c1c[nH]c(cc1=O)CO
Rotational constants A, B, C (GHz): 2.87885, 1.262, 0.88405
Dipole moment mu (Debye): 7.8828
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1243.217
Zero-point vibrational energy (Hartree): 0.125496
Internal energy at 0 K (Hartree): -437.933917
Internal energy at 298.15 K (Hartree): -437.925579
Enthalpy at 298.15 K (Hartree): -437.924635
Free energy at 298.15 K (Hartree): -437.967479
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1655.5915076951
Atomization energy at 298.15 K (kcal/mol): -1664.5799466111
Atomization enthalpy at 298.15 K (kcal/mol): -1673.4698666141
Atomization free energy at 298.15 K (kcal/mol): -1546.8893786431