Molecule SMILES: c1cc(oc1CO)CO
Rotational constants A, B, C (GHz): 5.75531, 0.80157, 0.72053
Dipole moment mu (Debye): 0.1453
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1516.2699
Zero-point vibrational energy (Hartree): 0.135625
Internal energy at 0 K (Hartree): -458.978312
Internal energy at 298.15 K (Hartree): -458.969342
Enthalpy at 298.15 K (Hartree): -458.968398
Free energy at 298.15 K (Hartree): -459.012954
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1695.3780883311
Atomization energy at 298.15 K (kcal/mol): -1704.858494303
Atomization enthalpy at 298.15 K (kcal/mol): -1714.341410311
Atomization free energy at 298.15 K (kcal/mol): -1580.72027136