Molecule SMILES: c1c[nH]cc1C(=O)CO
Rotational constants A, B, C (GHz): 4.47997, 0.97401, 0.80409
Dipole moment mu (Debye): 6.233
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1347.1263
Zero-point vibrational energy (Hartree): 0.124765
Internal energy at 0 K (Hartree): -437.928476
Internal energy at 298.15 K (Hartree): -437.919965
Enthalpy at 298.15 K (Hartree): -437.91902
Free energy at 298.15 K (Hartree): -437.962378
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1652.1772312261
Atomization energy at 298.15 K (kcal/mol): -1661.057111085
Atomization enthalpy at 298.15 K (kcal/mol): -1669.946403579
Atomization free energy at 298.15 K (kcal/mol): -1543.688455234