Molecule SMILES: c1cocc1C(=O)CO
Rotational constants A, B, C (GHz): 4.54025, 0.97017, 0.80338
Dipole moment mu (Debye): 3.6699
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1329.7407
Zero-point vibrational energy (Hartree): 0.112046
Internal energy at 0 K (Hartree): -457.793056
Internal energy at 298.15 K (Hartree): -457.78474
Enthalpy at 298.15 K (Hartree): -457.783796
Free energy at 298.15 K (Hartree): -457.82696
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1579.4709009411
Atomization energy at 298.15 K (kcal/mol): -1587.584592311
Atomization enthalpy at 298.15 K (kcal/mol): -1595.881516309
Atomization free energy at 298.15 K (kcal/mol): -1477.7209441